(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid

C11H16N2O4S — CID 79487158

IUPAC(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
SMILESCN(CCc1cccs1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-13(5-4-8-3-2-6-18-8)11(17)12-9(7-14)10(15)16/h2-3,6,9,14H,4-5,7H2,1H3,(H,12,17)(H,15,16)/t9-/m0/s1
InChIKeyFCKQWBXSTRLZAB-VIFPVBQESA-N
MW272.33 g/mol
LogP0.38
Rot. Bonds6

About (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid (PubChem CID 79487158) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
PubChem CID79487158
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
SMILESCN(CCc1cccs1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-13(5-4-8-3-2-6-18-8)11(17)12-9(7-14)10(15)16/h2-3,6,9,14H,4-5,7H2,1H3,(H,12,17)(H,15,16)/t9-/m0/s1
InChIKeyFCKQWBXSTRLZAB-VIFPVBQESA-N
XLogP0.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739
4-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 79487438
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79486957
(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566202
(2R)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566203
(2R)-3-hydroxy-2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 80756722
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
2-chloro-N-[methyl(2-thiophen-2-ylethyl)carbamoyl]propanamide
CID 79487982
2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487976
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid (CID 79487158) is (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid is CN(CCc1cccs1)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The InChIKey is FCKQWBXSTRLZAB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-13(5-4-8-3-2-6-18-8)11(17)12-9(7-14)10(15)16/h2-3,6,9,14H,4-5,7H2,1H3,(H,12,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79487158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).