(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid

C19H34N2O4 — CID 171116631

IUPAC(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C19H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(23)21-16(19(24)25)15-17(20)22/h6-7,16H,2-5,8-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/b7-6-/t16-/m0/s1
InChIKeyHLDBNEQQZNXRMY-WLMCBFPDSA-N
MW354.49 g/mol
LogP3.30
Rot. Bonds16

About (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid

(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid (PubChem CID 171116631) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
PubChem CID171116631
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
SMILESCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C19H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(23)21-16(19(24)25)15-17(20)22/h6-7,16H,2-5,8-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/b7-6-/t16-/m0/s1
InChIKeyHLDBNEQQZNXRMY-WLMCBFPDSA-N
XLogP3.30
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
CID 175700078
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid (CID 171116631) is (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid is CCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid?
The InChIKey is HLDBNEQQZNXRMY-WLMCBFPDSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(23)21-16(19(24)25)15-17(20)22/h6-7,16H,2-5,8-15H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/b7-6-/t16-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.30, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid is sourced from PubChem (CID 171116631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).