(2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate

C21H38NO4- — CID 122391300

IUPAC(2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)[O-]
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/p-1/b10-9-/t19-/m0/s1
InChIKeyMBDKGXAMSZIDKF-VJIACCKLSA-M
MW368.54 g/mol
LogP3.25
Rot. Bonds18

About (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate

(2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate (PubChem CID 122391300) has the molecular formula C21H38NO4- and a molecular weight of 368.54 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate
PubChem CID122391300
Molecular FormulaC21H38NO4-
Molecular Weight368.54 g/mol
Exact Mass368.28
IUPAC Name(2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)[O-]
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/p-1/b10-9-/t19-/m0/s1
InChIKeyMBDKGXAMSZIDKF-VJIACCKLSA-M
XLogP3.25
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-Oleoylglycine
CID 6436908
N-Linoleoyl glycine
CID 6433346
N-Oleoyl-L-Serine
CID 44190514
N-Arachidonoyl L-serine
CID 10596625
N-arachidonoyl alanine
CID 40846579
carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide
CID 20838693
Sodium (Z)-N-[2-[(2-hydroxyethyl)(1-oxo-9-octadecenyl)amino]ethyl]glycinate
CID 44147250
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285
N-oleoyl-D-serine
CID 86745788
N-oleoyl-l-aspartic acid
CID 88463909
(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
CID 135239967
(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
CID 135239984

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate?
The IUPAC name of (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate (CID 122391300) is (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate?
The canonical SMILES for (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)[O-].
What is the InChIKey of (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate?
The InChIKey is MBDKGXAMSZIDKF-VJIACCKLSA-M. The full InChI is InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/p-1/b10-9-/t19-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate?
(2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate has a molecular weight of 368.54 g/mol, XLogP of 3.25, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoate is sourced from PubChem (CID 122391300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).