(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate

C27H49N5O10 — CID 53470902

IUPAC(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.COC(=O)c1cc(N)cc(C(=O)OC)c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C10H11NO4.C6H14N2O2.C6H13NO2.C5H11NO2/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h3-5H,11H2,1-2H3;5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8)/t;2*5-;4-/m.000/s1
InChIKeyFFRXZUPVPVTYDH-OFDMLCHISA-N
MW603.71 g/mol
LogP0.87
Rot. Bonds12

About (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate

(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate (PubChem CID 53470902) has the molecular formula C27H49N5O10 and a molecular weight of 603.71 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate
PubChem CID53470902
Molecular FormulaC27H49N5O10
Molecular Weight603.71 g/mol
Exact Mass603.35
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.COC(=O)c1cc(N)cc(C(=O)OC)c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C10H11NO4.C6H14N2O2.C6H13NO2.C5H11NO2/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h3-5H,11H2,1-2H3;5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8)/t;2*5-;4-/m.000/s1
InChIKeyFFRXZUPVPVTYDH-OFDMLCHISA-N
XLogP0.87
TPSA294.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 50.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate 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

2-amino-3-methylbutanoic acid;2-aminopropanoic acid;2,6-diaminohexanoic acid
CID 134498340
bis(2-amino-4-methylpentanoic acid);bis(2,5-diaminopentanoic acid)
CID 173251323
(2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 158153530
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 173126229
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
CID 23551203
2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;bis(2-amino-4-methylpentanoic acid)
CID 175377800
(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
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
2,13-diaminotridecanoic acid
CID 141414897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate (CID 53470902) is (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate is CC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.COC(=O)c1cc(N)cc(C(=O)OC)c1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate?
The InChIKey is FFRXZUPVPVTYDH-OFDMLCHISA-N. The full InChI is InChI=1S/C10H11NO4.C6H14N2O2.C6H13NO2.C5H11NO2/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h3-5H,11H2,1-2H3;5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8)/t;2*5-;4-/m.000/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate?
(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate has a molecular weight of 603.71 g/mol, XLogP of 0.87, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid;dimethyl 5-aminobenzene-1,3-dicarboxylate is sourced from PubChem (CID 53470902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).