(2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid

C22H41NO4 — CID 51346870

IUPAC(2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)21(25)23-19(22(26)27)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKeyQTCPFCYZZJFWOO-IBGZPJMESA-N
MW383.57 g/mol
LogP5.26
Rot. Bonds18

About (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid

(2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid (PubChem CID 51346870) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
PubChem CID51346870
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name(2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)21(25)23-19(22(26)27)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKeyQTCPFCYZZJFWOO-IBGZPJMESA-N
XLogP5.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid (CID 51346870) is (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid?
The InChIKey is QTCPFCYZZJFWOO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)21(25)23-19(22(26)27)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,23,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid?
(2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid has a molecular weight of 383.57 g/mol, XLogP of 5.26, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid is sourced from PubChem (CID 51346870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).