(2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid

C14H20N2O4 — CID 107839041

IUPAC(2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccccc1C(C)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9-5-3-4-6-11(9)10(2)16-14(20)15-8-7-12(17)13(18)19/h3-6,10,12,17H,7-8H2,1-2H3,(H,18,19)(H2,15,16,20)/t10?,12-/m0/s1
InChIKeyYFNKFGRKUKYTNY-KFJBMODSSA-N
MW280.32 g/mol
LogP1.19
Rot. Bonds6

About (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid (PubChem CID 107839041) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
PubChem CID107839041
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccccc1C(C)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9-5-3-4-6-11(9)10(2)16-14(20)15-8-7-12(17)13(18)19/h3-6,10,12,17H,7-8H2,1-2H3,(H,18,19)(H2,15,16,20)/t10?,12-/m0/s1
InChIKeyYFNKFGRKUKYTNY-KFJBMODSSA-N
XLogP1.19
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
CID 66167363
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1-phenylethyl)urea
CID 111119523
(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
CID 107834936
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283197
1-[(2-fluorophenyl)methyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 51274243
2-ethyl-2-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 79815013
1-[(2-methoxyphenyl)methyl]-3-[(1S)-1-(2-methylphenyl)ethyl]urea
CID 38152013
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42924612
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 64702247
(2R)-4-[[(1R)-1-(2-methylphenyl)ethyl]amino]butan-2-ol
CID 96784262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid (CID 107839041) is (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid is Cc1ccccc1C(C)NC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is YFNKFGRKUKYTNY-KFJBMODSSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-5-3-4-6-11(9)10(2)16-14(20)15-8-7-12(17)13(18)19/h3-6,10,12,17H,7-8H2,1-2H3,(H,18,19)(H2,15,16,20)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 107839041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).