(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid

C12H16N2O4 — CID 61189105

IUPAC(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)N[C@@H](CO)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O4/c1-8(9-5-3-2-4-6-9)13-12(18)14-10(7-15)11(16)17/h2-6,8,10,15H,7H2,1H3,(H,16,17)(H2,13,14,18)/t8?,10-/m0/s1
InChIKeyHAUACJHNEJTKMW-HTLJXXAVSA-N
MW252.27 g/mol
LogP0.49
Rot. Bonds5

About (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid

(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid (PubChem CID 61189105) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
PubChem CID61189105
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)N[C@@H](CO)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O4/c1-8(9-5-3-2-4-6-9)13-12(18)14-10(7-15)11(16)17/h2-6,8,10,15H,7H2,1H3,(H,16,17)(H2,13,14,18)/t8?,10-/m0/s1
InChIKeyHAUACJHNEJTKMW-HTLJXXAVSA-N
XLogP0.49
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
(2R)-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 80755966
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
(2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid
CID 62989102
(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 2027501
(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687
1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea
CID 78834581
(2S)-N-ethyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanamide
CID 36515448
(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566512
3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 61196687
(2S)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718308

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid (CID 61189105) is (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid is CC(NC(=O)N[C@@H](CO)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid?
The InChIKey is HAUACJHNEJTKMW-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(9-5-3-2-4-6-9)13-12(18)14-10(7-15)11(16)17/h2-6,8,10,15H,7H2,1H3,(H,16,17)(H2,13,14,18)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid?
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 61189105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).