(2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid

C15H22N2O3 — CID 16682293

IUPAC(2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1
InChIInChI=1S/C15H22N2O3/c1-4-10(3)13(14(18)19)17-15(20)16-12-8-6-11(5-2)7-9-12/h6-10,13H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20)/t10?,13-/m0/s1
InChIKeyPRJFYHABJVIFDM-HQVZTVAUSA-N
MW278.35 g/mol
LogP2.87
Rot. Bonds6

About (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 16682293) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID16682293
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1
InChIInChI=1S/C15H22N2O3/c1-4-10(3)13(14(18)19)17-15(20)16-12-8-6-11(5-2)7-9-12/h6-10,13H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20)/t10?,13-/m0/s1
InChIKeyPRJFYHABJVIFDM-HQVZTVAUSA-N
XLogP2.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 16682293) is (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid is CCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1.
What is the InChIKey of (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is PRJFYHABJVIFDM-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-10(3)13(14(18)19)17-15(20)16-12-8-6-11(5-2)7-9-12/h6-10,13H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 16682293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).