(2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid

C23H41NO3 — CID 52922069

IUPAC(2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b9-8-,12-11-/t22-/m0/s1
InChIKeyOBXMQPZPFUXHDL-FQPCFBMWSA-N
MW379.59 g/mol
LogP6.03
Rot. Bonds17

About (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid (PubChem CID 52922069) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid
PubChem CID52922069
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name(2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b9-8-,12-11-/t22-/m0/s1
InChIKeyOBXMQPZPFUXHDL-FQPCFBMWSA-N
XLogP6.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid (CID 52922069) is (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid?
The InChIKey is OBXMQPZPFUXHDL-FQPCFBMWSA-N. The full InChI is InChI=1S/C23H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h8-9,11-12,20,22H,4-7,10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b9-8-,12-11-/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid has a molecular weight of 379.59 g/mol, XLogP of 6.03, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid is sourced from PubChem (CID 52922069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).