(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid

C16H30N4O7 — CID 166964103

IUPAC(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)[C@H](NC(=O)CCCC(=O)O)C(=O)N[C@@H](CCCNC(N)O)C(=O)O
InChIInChI=1S/C16H30N4O7/c1-9(2)13(20-11(21)6-3-7-12(22)23)14(24)19-10(15(25)26)5-4-8-18-16(17)27/h9-10,13,16,18,27H,3-8,17H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,13-,16?/m0/s1
InChIKeyBRMJXVPXAABSOX-MRAATUQHSA-N
MW390.44 g/mol
LogP-1.44
Rot. Bonds14

About (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid

(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid (PubChem CID 166964103) has the molecular formula C16H30N4O7 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid
PubChem CID166964103
Molecular FormulaC16H30N4O7
Molecular Weight390.44 g/mol
Exact Mass390.21
IUPAC Name(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)[C@H](NC(=O)CCCC(=O)O)C(=O)N[C@@H](CCCNC(N)O)C(=O)O
InChIInChI=1S/C16H30N4O7/c1-9(2)13(20-11(21)6-3-7-12(22)23)14(24)19-10(15(25)26)5-4-8-18-16(17)27/h9-10,13,16,18,27H,3-8,17H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,13-,16?/m0/s1
InChIKeyBRMJXVPXAABSOX-MRAATUQHSA-N
XLogP-1.44
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 5-1.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
CID 175737200
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18487120
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
CID 18492238
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18486327
(2R)-2-(5-aminohexanoylamino)hexanedioic acid
CID 107835557
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18491419
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 22700263
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175785735
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18302002

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid (CID 166964103) is (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid is CC(C)[C@H](NC(=O)CCCC(=O)O)C(=O)N[C@@H](CCCNC(N)O)C(=O)O.
What is the InChIKey of (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid?
The InChIKey is BRMJXVPXAABSOX-MRAATUQHSA-N. The full InChI is InChI=1S/C16H30N4O7/c1-9(2)13(20-11(21)6-3-7-12(22)23)14(24)19-10(15(25)26)5-4-8-18-16(17)27/h9-10,13,16,18,27H,3-8,17H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,13-,16?/m0/s1.
What are the key properties of (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid?
(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid has a molecular weight of 390.44 g/mol, XLogP of -1.44, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(4-carboxybutanoylamino)-3-methylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 166964103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).