(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid

C15H20N2O4 — CID 107563778

IUPAC(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-3-4-12(15(20)21)17-13(18)9-16-14(19)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1
InChIKeyXJJZYXKRFJONJF-LBPRGKRZSA-N
MW292.33 g/mol
LogP1.09
Rot. Bonds7

About (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid

(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid (PubChem CID 107563778) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
PubChem CID107563778
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-3-4-12(15(20)21)17-13(18)9-16-14(19)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1
InChIKeyXJJZYXKRFJONJF-LBPRGKRZSA-N
XLogP1.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563658
2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120534617
(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 54494581
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 43360766
2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid
CID 61161200
(2R)-2-[(2-acetamidoacetyl)amino]pentanoic acid
CID 107562837
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2S)-2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 107564357
4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 61242923

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid (CID 107563778) is (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid is CCC[C@H](NC(=O)CNC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid?
The InChIKey is XJJZYXKRFJONJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-4-12(15(20)21)17-13(18)9-16-14(19)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid?
(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 107563778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).