(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid

C12H18N2O3S — CID 55029485

IUPAC(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-7(2)10(11(15)16)14-12(17)13-6-9-5-4-8(3)18-9/h4-5,7,10H,6H2,1-3H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyPGZAXHHFLDLQIL-JTQLQIEISA-N
MW270.35 g/mol
LogP1.96
Rot. Bonds5

About (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid

(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 55029485) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID55029485
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C12H18N2O3S/c1-7(2)10(11(15)16)14-12(17)13-6-9-5-4-8(3)18-9/h4-5,7,10H,6H2,1-3H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyPGZAXHHFLDLQIL-JTQLQIEISA-N
XLogP1.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 75448635
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 96543810
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea
CID 111337985
3-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 110733947
2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62056404
4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62056901
(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897193
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 54962722

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid (CID 55029485) is (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid is Cc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)C)s1.
What is the InChIKey of (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is PGZAXHHFLDLQIL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)10(11(15)16)14-12(17)13-6-9-5-4-8(3)18-9/h4-5,7,10H,6H2,1-3H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55029485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).