4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid

C15H21N3O4 — CID 119352945

IUPAC4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid
SMILESCc1ccccc1C(CC(=O)NCCCC(=O)O)NC(N)=O
InChIInChI=1S/C15H21N3O4/c1-10-5-2-3-6-11(10)12(18-15(16)22)9-13(19)17-8-4-7-14(20)21/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,19)(H,20,21)(H3,16,18,22)
InChIKeyITNSFJYXHFNPJM-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.08
Rot. Bonds8

About 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid

4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid (PubChem CID 119352945) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid
PubChem CID119352945
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid
SMILESCc1ccccc1C(CC(=O)NCCCC(=O)O)NC(N)=O
InChIInChI=1S/C15H21N3O4/c1-10-5-2-3-6-11(10)12(18-15(16)22)9-13(19)17-8-4-7-14(20)21/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,19)(H,20,21)(H3,16,18,22)
InChIKeyITNSFJYXHFNPJM-UHFFFAOYSA-N
XLogP1.08
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119495043
N-(2-amino-2-methylpropyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 119625989
3-(carbamoylamino)-N-[2-(cycloheptylamino)ethyl]-3-(2-methylphenyl)propanamide
CID 119619279
2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid
CID 122126211
3-[3-(2-methylphenyl)butanoylamino]propanoic acid
CID 119177010
3-(carbamoylamino)-3-(2-methylphenyl)-N-(3-quinolin-8-yloxypropyl)propanamide
CID 56585519
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 86925589
N-(1-amino-4-methylpentan-2-yl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119585603
(3R)-3-(carbamoylamino)-3-(2-fluorophenyl)-N-nonylpropanamide
CID 98367833
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119525416
4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid
CID 43473634
(3R)-3-(carbamoylamino)-3-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 32610026

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid (CID 119352945) is 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid is Cc1ccccc1C(CC(=O)NCCCC(=O)O)NC(N)=O.
What is the InChIKey of 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid?
The InChIKey is ITNSFJYXHFNPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10-5-2-3-6-11(10)12(18-15(16)22)9-13(19)17-8-4-7-14(20)21/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,19)(H,20,21)(H3,16,18,22).
What are the key properties of 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid?
4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 119352945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).