(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid

C15H21NO3 — CID 971688

IUPAC(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
SMILESCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-4-11-5-7-12(8-6-11)14(17)16-13(15(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyGULPUVAVKMOGTC-ZDUSSCGKSA-N
MW263.34 g/mol
LogP2.48
Rot. Bonds6

About (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid (PubChem CID 971688) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
PubChem CID971688
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
SMILESCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-4-11-5-7-12(8-6-11)14(17)16-13(15(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyGULPUVAVKMOGTC-ZDUSSCGKSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
4-ethyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 146680933
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 91416190
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
4-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120516103
2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 119188265
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid (CID 971688) is (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid is CCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is GULPUVAVKMOGTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-11-5-7-12(8-6-11)14(17)16-13(15(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 971688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).