(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid

C13H18N2O4 — CID 104965687

IUPAC(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccccc1
InChIInChI=1S/C13H18N2O4/c1-8(10-6-4-3-5-7-10)14-13(19)15-11(9(2)16)12(17)18/h3-9,11,16H,1-2H3,(H,17,18)(H2,14,15,19)/t8?,9-,11+/m1/s1
InChIKeyWUHLCVQWUVWVAH-SNZBGZMYSA-N
MW266.30 g/mol
LogP0.88
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid (PubChem CID 104965687) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
PubChem CID104965687
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccccc1
InChIInChI=1S/C13H18N2O4/c1-8(10-6-4-3-5-7-10)14-13(19)15-11(9(2)16)12(17)18/h3-9,11,16H,1-2H3,(H,17,18)(H2,14,15,19)/t8?,9-,11+/m1/s1
InChIKeyWUHLCVQWUVWVAH-SNZBGZMYSA-N
XLogP0.88
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966036
(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 104966379
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114159367
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105
(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114286382
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea
CID 78834581
4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 104965833
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid (CID 104965687) is (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid is CC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccccc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid?
The InChIKey is WUHLCVQWUVWVAH-SNZBGZMYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(10-6-4-3-5-7-10)14-13(19)15-11(9(2)16)12(17)18/h3-9,11,16H,1-2H3,(H,17,18)(H2,14,15,19)/t8?,9-,11+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104965687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).