(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid

C12H15ClN2O3 — CID 54964203

IUPAC(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)N[C@@H](C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O3/c1-7(9-3-5-10(13)6-4-9)14-12(18)15-8(2)11(16)17/h3-8H,1-2H3,(H,16,17)(H2,14,15,18)/t7?,8-/m0/s1
InChIKeyMOJFZXFWXXBZTK-MQWKRIRWSA-N
MW270.72 g/mol
LogP2.17
Rot. Bonds4

About (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid

(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid (PubChem CID 54964203) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
PubChem CID54964203
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)N[C@@H](C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O3/c1-7(9-3-5-10(13)6-4-9)14-12(18)15-8(2)11(16)17/h3-8H,1-2H3,(H,16,17)(H2,14,15,18)/t7?,8-/m0/s1
InChIKeyMOJFZXFWXXBZTK-MQWKRIRWSA-N
XLogP2.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966036
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-ethylurea
CID 94700038
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498873
2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65221297
2-chloro-N-[1-(4-chlorophenyl)ethylcarbamoyl]propanamide
CID 54964405
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
1-[1-(4-chlorophenyl)ethyl]-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 78881674
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
N-[1-(4-chlorophenyl)ethyl]-2,2,2-trideuterioacetamide
CID 10750570
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 78972642
1-(2-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]urea
CID 17182401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid (CID 54964203) is (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)N[C@@H](C)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid?
The InChIKey is MOJFZXFWXXBZTK-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(9-3-5-10(13)6-4-9)14-12(18)15-8(2)11(16)17/h3-8H,1-2H3,(H,16,17)(H2,14,15,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid?
(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid has a molecular weight of 270.72 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 54964203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).