(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid

C13H18N2O4 — CID 107840975

IUPAC(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NC[C@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O4/c1-9(10-5-3-2-4-6-10)7-14-13(19)15-8-11(16)12(17)18/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19)/t9?,11-/m0/s1
InChIKeyMLISZVPQCBFTNR-UMJHXOGRSA-N
MW266.30 g/mol
LogP0.53
Rot. Bonds6

About (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid

(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid (PubChem CID 107840975) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid
PubChem CID107840975
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NC[C@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O4/c1-9(10-5-3-2-4-6-10)7-14-13(19)15-8-11(16)12(17)18/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19)/t9?,11-/m0/s1
InChIKeyMLISZVPQCBFTNR-UMJHXOGRSA-N
XLogP0.53
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid
CID 103994310
2-amino-N-(2-phenylpropyl)propanamide
CID 60703339
4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 103994328
(2R)-4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 104591974
2-chloro-N-(2-phenylpropylcarbamoyl)acetamide
CID 104592070
2-iodo-N-(2-phenylpropyl)acetamide
CID 64787373
(2S)-2-hydroxy-3-[(2-hydroxy-2-phenylacetyl)amino]propanoic acid
CID 107833828
2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
CID 66167152
1-[(2-methoxyphenyl)methyl]-3-(2-phenylpropyl)urea
CID 51291119
bicyclo[2.2.0]hexa-1,3,5-triene;N-(2-phenylpropyl)acetamide
CID 175348879
2-chloro-N-(2-phenylpropyl)propanamide
CID 4961581
2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
CID 66167363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid (CID 107840975) is (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid is CC(CNC(=O)NC[C@H](O)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid?
The InChIKey is MLISZVPQCBFTNR-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(10-5-3-2-4-6-10)7-14-13(19)15-8-11(16)12(17)18/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid?
(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 107840975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).