4-[(2-chlorophenyl)carbamoylamino]butanoic acid

C11H13ClN2O3 — CID 28511695

IUPAC4-[(2-chlorophenyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H13ClN2O3/c12-8-4-1-2-5-9(8)14-11(17)13-7-3-6-10(15)16/h1-2,4-5H,3,6-7H2,(H,15,16)(H2,13,14,17)
InChIKeyCYWWQVUZXXZTMG-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.33
Rot. Bonds5

About 4-[(2-chlorophenyl)carbamoylamino]butanoic acid

4-[(2-chlorophenyl)carbamoylamino]butanoic acid (PubChem CID 28511695) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)carbamoylamino]butanoic acid
PubChem CID28511695
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-[(2-chlorophenyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H13ClN2O3/c12-8-4-1-2-5-9(8)14-11(17)13-7-3-6-10(15)16/h1-2,4-5H,3,6-7H2,(H,15,16)(H2,13,14,17)
InChIKeyCYWWQVUZXXZTMG-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea
CID 55102310
N-[2-[(2-chlorophenyl)carbamoylamino]ethyl]acetamide
CID 47103341
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746
4-[(2-chlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746375
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114006714
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-chlorophenyl)carbamoylamino]butanoic acid (CID 28511695) is 4-[(2-chlorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-chlorophenyl)carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)carbamoylamino]butanoic acid?
The InChIKey is CYWWQVUZXXZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-8-4-1-2-5-9(8)14-11(17)13-7-3-6-10(15)16/h1-2,4-5H,3,6-7H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-[(2-chlorophenyl)carbamoylamino]butanoic acid?
4-[(2-chlorophenyl)carbamoylamino]butanoic acid has a molecular weight of 256.69 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 28511695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).