(2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid

C12H18N2O4S — CID 114005529

IUPAC(2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCC(c1cccs1)N(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(10-4-3-7-19-10)14(2)12(18)13-9(5-6-15)11(16)17/h3-4,7-9,15H,5-6H2,1-2H3,(H,13,18)(H,16,17)/t8?,9-/m0/s1
InChIKeySOEVZORBDUTBCM-GKAPJAKFSA-N
MW286.35 g/mol
LogP1.29
Rot. Bonds6

About (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid (PubChem CID 114005529) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
PubChem CID114005529
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCC(c1cccs1)N(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(10-4-3-7-19-10)14(2)12(18)13-9(5-6-15)11(16)17/h3-4,7-9,15H,5-6H2,1-2H3,(H,13,18)(H,16,17)/t8?,9-/m0/s1
InChIKeySOEVZORBDUTBCM-GKAPJAKFSA-N
XLogP1.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 78976302
(2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827647
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739
(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826899
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107826100
(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828909
(2R)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828905
(2S)-2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-hydroxybutanoic acid
CID 107821614
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 54981184
2-[methyl(1-thiophen-2-ylethylcarbamoyl)amino]propanoic acid
CID 62639758
(2R)-4-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]butanoic acid
CID 107822672
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid (CID 114005529) is (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid is CC(c1cccs1)N(C)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The InChIKey is SOEVZORBDUTBCM-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(10-4-3-7-19-10)14(2)12(18)13-9(5-6-15)11(16)17/h3-4,7-9,15H,5-6H2,1-2H3,(H,13,18)(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 114005529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).