(4S)-4-(hexadecanoylamino)-6-methylheptanoic acid

C24H47NO3 — CID 10318655

IUPAC(4S)-4-(hexadecanoylamino)-6-methylheptanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)CC(C)C
InChIInChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)25-22(20-21(2)3)18-19-24(27)28/h21-22H,4-20H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1
InChIKeyRMPBHUCYVVCRTM-QFIPXVFZSA-N
MW397.64 g/mol
LogP6.86
Rot. Bonds20

About (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid

(4S)-4-(hexadecanoylamino)-6-methylheptanoic acid (PubChem CID 10318655) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid.

Molecular Properties

Compound Name(4S)-4-(hexadecanoylamino)-6-methylheptanoic acid
PubChem CID10318655
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Name(4S)-4-(hexadecanoylamino)-6-methylheptanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)CC(C)C
InChIInChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)25-22(20-21(2)3)18-19-24(27)28/h21-22H,4-20H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1
InChIKeyRMPBHUCYVVCRTM-QFIPXVFZSA-N
XLogP6.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid?
The IUPAC name of (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid (CID 10318655) is (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid.
What is the SMILES notation for (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid?
The canonical SMILES for (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)CC(C)C.
What is the InChIKey of (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid?
The InChIKey is RMPBHUCYVVCRTM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)25-22(20-21(2)3)18-19-24(27)28/h21-22H,4-20H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1.
What are the key properties of (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid?
(4S)-4-(hexadecanoylamino)-6-methylheptanoic acid has a molecular weight of 397.64 g/mol, XLogP of 6.86, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hexadecanoylamino)-6-methylheptanoic acid is sourced from PubChem (CID 10318655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).