(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid

C13H23N3O6 — CID 167256422

IUPAC(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O6/c1-8(17)16-10(13(21)22)5-6-11(18)15-7-3-2-4-9(14)12(19)20/h9-10H,2-7,14H2,1H3,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t9-,10-/m0/s1
InChIKeyFXJYNWHXLXWZNI-UWVGGRQHSA-N
MW317.34 g/mol
LogP-0.95
Rot. Bonds11

About (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid

(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid (PubChem CID 167256422) has the molecular formula C13H23N3O6 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
PubChem CID167256422
Molecular FormulaC13H23N3O6
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O6/c1-8(17)16-10(13(21)22)5-6-11(18)15-7-3-2-4-9(14)12(19)20/h9-10H,2-7,14H2,1H3,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t9-,10-/m0/s1
InChIKeyFXJYNWHXLXWZNI-UWVGGRQHSA-N
XLogP-0.95
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123451623
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
2-acetamido-5-(ethylamino)-5-oxopentanoic acid
CID 158833796
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
(2S)-2-acetamido-5-aminopentanoic acid;(2S)-2,5-diaminopentanoic acid
CID 159030403
2-acetamido-5-amino-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 23191188
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 159829313
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid?
The IUPAC name of (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid (CID 167256422) is (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid.
What is the SMILES notation for (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid?
The canonical SMILES for (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid is CC(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid?
The InChIKey is FXJYNWHXLXWZNI-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23N3O6/c1-8(17)16-10(13(21)22)5-6-11(18)15-7-3-2-4-9(14)12(19)20/h9-10H,2-7,14H2,1H3,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t9-,10-/m0/s1.
What are the key properties of (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid?
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid has a molecular weight of 317.34 g/mol, XLogP of -0.95, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid is sourced from PubChem (CID 167256422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).