(2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

C48H82N12O17 — CID 173034551

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1cnc[nH]1.NC(=O)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H18N4O3.2C9H11NO2.C6H14N2O2.C6H13NO2.C4H8N2O3.C3H7NO3/c1-6(2)9(13)11(17)18-10(16)8(12)3-7-4-14-5-15-7;2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7/h4-6,8-9H,3,12-13H2,1-2H3,(H,14,15);2*1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9);2,5H,1,4H2,(H,6,7)/t8-,9-;2*8-;2*5-;2*2-/m0000000/s1
InChIKeyWRNYXCBYKITKAS-SJOWQNLXSA-N
MW1099.25 g/mol
LogP-2.75
Rot. Bonds24

About (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

(2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (PubChem CID 173034551) has the molecular formula C48H82N12O17 and a molecular weight of 1099.25 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
PubChem CID173034551
Molecular FormulaC48H82N12O17
Molecular Weight1099.25 g/mol
Exact Mass1098.59
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1cnc[nH]1.NC(=O)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H18N4O3.2C9H11NO2.C6H14N2O2.C6H13NO2.C4H8N2O3.C3H7NO3/c1-6(2)9(13)11(17)18-10(16)8(12)3-7-4-14-5-15-7;2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7/h4-6,8-9H,3,12-13H2,1-2H3,(H,14,15);2*1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9);2,5H,1,4H2,(H,6,7)/t8-,9-;2*8-;2*5-;2*2-/m0000000/s1
InChIKeyWRNYXCBYKITKAS-SJOWQNLXSA-N
XLogP-2.75
TPSA593.35 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.25
LogP ≤ 5-2.75
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 173034560
2-aminoacetic acid;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S,3R)-2-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2-amino-3-methylbutanoic acid;tris((2S)-2-amino-4-methylpentanoic acid);bis((2S,3S)-2-amino-3-methylpentanoic acid);tetrakis((2S)-2-aminopentanedioic acid);(2S)-2-amino-3-phenylpropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;bis((2S)-2,5-diamino-5-oxopentanoic acid)
CID 173344267
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 175083689
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 160908461
tris(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 173198136
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);bis((2S)-2-amino-3-methylbutanoic acid);hexakis((2S)-2-amino-4-methylpentanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174778549
2-amino-3-hydroxypropanoic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,4-diamino-4-oxobutanoic acid
CID 19078893
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;azane;2,6-diaminohexanoic acid
CID 174366259
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)
CID 174884424
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174052853
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18305741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (CID 173034551) is (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is CC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)OC(=O)[C@@H](N)Cc1cnc[nH]1.NC(=O)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
The InChIKey is WRNYXCBYKITKAS-SJOWQNLXSA-N. The full InChI is InChI=1S/C11H18N4O3.2C9H11NO2.C6H14N2O2.C6H13NO2.C4H8N2O3.C3H7NO3/c1-6(2)9(13)11(17)18-10(16)8(12)3-7-4-14-5-15-7;2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7/h4-6,8-9H,3,12-13H2,1-2H3,(H,14,15);2*1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9);2,5H,1,4H2,(H,6,7)/t8-,9-;2*8-;2*5-;2*2-/m0000000/s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
(2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid has a molecular weight of 1099.25 g/mol, XLogP of -2.75, 24 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoic acid;[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] (2S)-2-amino-3-methylbutanoate;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 173034551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).