(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid

C13H17ClN2O4 — CID 104966036

IUPAC(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O4/c1-7(9-3-5-10(14)6-4-9)15-13(20)16-11(8(2)17)12(18)19/h3-8,11,17H,1-2H3,(H,18,19)(H2,15,16,20)/t7?,8-,11+/m1/s1
InChIKeyYODHLTNMXSARRH-VOXUXLNDSA-N
MW300.74 g/mol
LogP1.53
Rot. Bonds5

About (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104966036) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID104966036
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O4/c1-7(9-3-5-10(14)6-4-9)15-13(20)16-11(8(2)17)12(18)19/h3-8,11,17H,1-2H3,(H,18,19)(H2,15,16,20)/t7?,8-,11+/m1/s1
InChIKeyYODHLTNMXSARRH-VOXUXLNDSA-N
XLogP1.53
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687
(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
CID 54964203
(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 104966379
2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61184551
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 43238753
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114159367
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462
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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid (CID 104966036) is (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid is CC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is YODHLTNMXSARRH-VOXUXLNDSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-7(9-3-5-10(14)6-4-9)15-13(20)16-11(8(2)17)12(18)19/h3-8,11,17H,1-2H3,(H,18,19)(H2,15,16,20)/t7?,8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).