(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid

C23H43NO4 — CID 171117019

IUPAC(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h9-10,21,25H,2-8,11-20H2,1H3,(H,24,26)(H,27,28)/b10-9-/t21-/m0/s1
InChIKeyIMQJZSBYQBXUCR-YUQDSPFASA-N
MW397.60 g/mol
LogP5.37
Rot. Bonds20

About (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid (PubChem CID 171117019) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
PubChem CID171117019
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h9-10,21,25H,2-8,11-20H2,1H3,(H,24,26)(H,27,28)/b10-9-/t21-/m0/s1
InChIKeyIMQJZSBYQBXUCR-YUQDSPFASA-N
XLogP5.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.37
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

(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid
CID 44592751
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
N-[(E,2S)-1-hydroxy-3-oxooctadec-4-en-2-yl]hexanamide
CID 101346459
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid (CID 171117019) is (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid?
The InChIKey is IMQJZSBYQBXUCR-YUQDSPFASA-N. The full InChI is InChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h9-10,21,25H,2-8,11-20H2,1H3,(H,24,26)(H,27,28)/b10-9-/t21-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid has a molecular weight of 397.60 g/mol, XLogP of 5.37, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid is sourced from PubChem (CID 171117019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).