(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid

C13H20N2O4S — CID 107840169

IUPAC(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCc1ccc(CC(C)NC(=O)NCC[C@H](O)C(=O)O)s1
InChIInChI=1S/C13H20N2O4S/c1-8(7-10-4-3-9(2)20-10)15-13(19)14-6-5-11(16)12(17)18/h3-4,8,11,16H,5-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8?,11-/m0/s1
InChIKeyILFDTCHGYZTANH-LYNSQETBSA-N
MW300.38 g/mol
LogP1.12
Rot. Bonds7

About (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid (PubChem CID 107840169) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
PubChem CID107840169
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCc1ccc(CC(C)NC(=O)NCC[C@H](O)C(=O)O)s1
InChIInChI=1S/C13H20N2O4S/c1-8(7-10-4-3-9(2)20-10)15-13(19)14-6-5-11(16)12(17)18/h3-4,8,11,16H,5-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8?,11-/m0/s1
InChIKeyILFDTCHGYZTANH-LYNSQETBSA-N
XLogP1.12
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840168
2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid
CID 65223899
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978
(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 103928081
(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839824
4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839823
(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107828031
1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 124594665
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
(2R)-2-amino-3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79012678
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 97320817

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid (CID 107840169) is (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid is Cc1ccc(CC(C)NC(=O)NCC[C@H](O)C(=O)O)s1.
What is the InChIKey of (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
The InChIKey is ILFDTCHGYZTANH-LYNSQETBSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8(7-10-4-3-9(2)20-10)15-13(19)14-6-5-11(16)12(17)18/h3-4,8,11,16H,5-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid is sourced from PubChem (CID 107840169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).