(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid

C13H18N2O3 — CID 22838808

IUPAC(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9-4-6-10(7-5-9)12(16)15-11(13(17)18)3-2-8-14/h4-7,11H,2-3,8,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyYTZKBDDKZYNVNN-NSHDSACASA-N
MW250.30 g/mol
LogP0.92
Rot. Bonds6

About (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid

(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid (PubChem CID 22838808) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
PubChem CID22838808
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9-4-6-10(7-5-9)12(16)15-11(13(17)18)3-2-8-14/h4-7,11H,2-3,8,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyYTZKBDDKZYNVNN-NSHDSACASA-N
XLogP0.92
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide
CID 104684616
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836
2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid
CID 81084211
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid (CID 22838808) is (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid is Cc1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1.
What is the InChIKey of (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid?
The InChIKey is YTZKBDDKZYNVNN-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-4-6-10(7-5-9)12(16)15-11(13(17)18)3-2-8-14/h4-7,11H,2-3,8,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid?
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 22838808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).