(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid

C16H21NO4 — CID 119361961

IUPAC(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
SMILESCCC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-4-14(18)11-5-7-12(8-6-11)15(19)17-13(16(20)21)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyWWGGSWDXADTBJR-ZDUSSCGKSA-N
MW291.35 g/mol
LogP2.51
Rot. Bonds7

About (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid

(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid (PubChem CID 119361961) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
PubChem CID119361961
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
SMILESCCC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-4-14(18)11-5-7-12(8-6-11)15(19)17-13(16(20)21)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyWWGGSWDXADTBJR-ZDUSSCGKSA-N
XLogP2.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
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
(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-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2R)-2-[[4-(ethylsulfamoyl)benzoyl]amino]-4-methylpentanoic acid
CID 119364417

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid (CID 119361961) is (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid is CCC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid?
The InChIKey is WWGGSWDXADTBJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-14(18)11-5-7-12(8-6-11)15(19)17-13(16(20)21)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 119361961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).