(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid

C24H43NO5 — CID 54276023

IUPAC(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCC(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C24H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25(20-19-23(27)28)21(2)24(29)30/h10-11,21H,3-9,12-20H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyRNMHUZXRSXDPTM-NRFANRHFSA-N
MW425.61 g/mol
LogP5.80
Rot. Bonds20

About (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid

(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid (PubChem CID 54276023) has the molecular formula C24H43NO5 and a molecular weight of 425.61 g/mol. Its IUPAC name is (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid
PubChem CID54276023
Molecular FormulaC24H43NO5
Molecular Weight425.61 g/mol
Exact Mass425.31
IUPAC Name(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCC(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C24H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25(20-19-23(27)28)21(2)24(29)30/h10-11,21H,3-9,12-20H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyRNMHUZXRSXDPTM-NRFANRHFSA-N
XLogP5.80
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
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-[2-hydroxyethyl(tetradecanoyl)amino]propanoic acid
CID 54563283
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285
1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
CID 87844912
10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid
CID 154082750
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid (CID 54276023) is (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)N(CCC(=O)O)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid?
The InChIKey is RNMHUZXRSXDPTM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25(20-19-23(27)28)21(2)24(29)30/h10-11,21H,3-9,12-20H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid?
(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid has a molecular weight of 425.61 g/mol, XLogP of 5.80, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid is sourced from PubChem (CID 54276023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).