(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid

C23H43NO3 — CID 135239967

IUPAC(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C23H43NO3/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/h11-12,20,22H,4-10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b12-11-/t22-/m1/s1
InChIKeyLRQPUGFHAACUMH-SSSWZJSRSA-N
MW381.60 g/mol
LogP6.25
Rot. Bonds18

About (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid

(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid (PubChem CID 135239967) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
PubChem CID135239967
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C23H43NO3/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/h11-12,20,22H,4-10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b12-11-/t22-/m1/s1
InChIKeyLRQPUGFHAACUMH-SSSWZJSRSA-N
XLogP6.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.25
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 (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid (CID 135239967) is (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The InChIKey is LRQPUGFHAACUMH-SSSWZJSRSA-N. The full InChI is InChI=1S/C23H43NO3/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/h11-12,20,22H,4-10,13-19H2,1-3H3,(H,24,25)(H,26,27)/b12-11-/t22-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid has a molecular weight of 381.60 g/mol, XLogP of 6.25, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid is sourced from PubChem (CID 135239967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).