(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid

C10H11ClN2O3 — CID 2424184

IUPAC(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
SMILESNC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN2O3/c11-7-3-1-6(2-4-7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)/t8-/m0/s1
InChIKeyWOSVIUFZAGUVTB-QMMMGPOBSA-N
MW242.66 g/mol
LogP1.52
Rot. Bonds4

About (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid

(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid (PubChem CID 2424184) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
PubChem CID2424184
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
SMILESNC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN2O3/c11-7-3-1-6(2-4-7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)/t8-/m0/s1
InChIKeyWOSVIUFZAGUVTB-QMMMGPOBSA-N
XLogP1.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
3-(carbamoylamino)-3-(4-chlorophenyl)-N-propylpropanamide
CID 42971295
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 122483135
3-(carbamoylamino)-3-(4-chlorophenyl)-N-prop-2-enylpropanamide
CID 17407749
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
3-[[2-amino-2-(3,5-dichlorophenyl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 58143312
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-(3-phenylpropyl)propanamide
CID 2604070

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid (CID 2424184) is (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid is NC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid?
The InChIKey is WOSVIUFZAGUVTB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-7-3-1-6(2-4-7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)/t8-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid?
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid has a molecular weight of 242.66 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 2424184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).