4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid

C10H19N3O5 — CID 142779903

IUPAC4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid
SMILESNCCCC[C@H](N)C(=O)NC(=O)C(O)CC(=O)O
InChIInChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(17)13-10(18)7(14)5-8(15)16/h6-7,14H,1-5,11-12H2,(H,15,16)(H,13,17,18)/t6-,7?/m0/s1
InChIKeyGXMCWAUVNUGFGS-PKPIPKONSA-N
MW261.28 g/mol
LogP-2.08
Rot. Bonds8

About 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid

4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid (PubChem CID 142779903) has the molecular formula C10H19N3O5 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid
PubChem CID142779903
Molecular FormulaC10H19N3O5
Molecular Weight261.28 g/mol
Exact Mass261.13
IUPAC Name4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid
SMILESNCCCC[C@H](N)C(=O)NC(=O)C(O)CC(=O)O
InChIInChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(17)13-10(18)7(14)5-8(15)16/h6-7,14H,1-5,11-12H2,(H,15,16)(H,13,17,18)/t6-,7?/m0/s1
InChIKeyGXMCWAUVNUGFGS-PKPIPKONSA-N
XLogP-2.08
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid
CID 88735096
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
CID 18411377
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337
(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18218223
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 54125890
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
magnesium;2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid;hydride
CID 174953341
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
CID 18308309
2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid
CID 174603133

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid (CID 142779903) is 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid is NCCCC[C@H](N)C(=O)NC(=O)C(O)CC(=O)O.
What is the InChIKey of 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is GXMCWAUVNUGFGS-PKPIPKONSA-N. The full InChI is InChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(17)13-10(18)7(14)5-8(15)16/h6-7,14H,1-5,11-12H2,(H,15,16)(H,13,17,18)/t6-,7?/m0/s1.
What are the key properties of 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid?
4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 261.28 g/mol, XLogP of -2.08, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 142779903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).