4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid

C13H17ClN2O3 — CID 122015571

IUPAC4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
SMILESC[C@H](NC(=O)NCCCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-9(10-5-2-3-6-11(10)14)16-13(19)15-8-4-7-12(17)18/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1
InChIKeyYIQULIAVOZNDBY-VIFPVBQESA-N
MW284.74 g/mol
LogP2.57
Rot. Bonds6

About 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid

4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid (PubChem CID 122015571) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
PubChem CID122015571
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
SMILESC[C@H](NC(=O)NCCCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-9(10-5-2-3-6-11(10)14)16-13(19)15-8-4-7-12(17)18/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1
InChIKeyYIQULIAVOZNDBY-VIFPVBQESA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.57
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

4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide
CID 94157556
4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
CID 122002394
1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973181
3-[1-(2-chloro-4-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 122002830
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94157536
4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid
CID 122003514
1-[(1S)-1-(2-chlorophenyl)ethyl]-3-propan-2-ylurea
CID 29026170
3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109901
1-[1-(2-chlorophenyl)ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120831
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid (CID 122015571) is 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid is C[C@H](NC(=O)NCCCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid?
The InChIKey is YIQULIAVOZNDBY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9(10-5-2-3-6-11(10)14)16-13(19)15-8-4-7-12(17)18/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1.
What are the key properties of 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid?
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122015571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).