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

C13H20N2O3S — CID 79486957

IUPAC(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CCc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)11(12(16)17)14-13(18)15(3)7-6-10-5-4-8-19-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyDQRSPMYJNHLXMX-NSHDSACASA-N
MW284.38 g/mol
LogP2.04
Rot. Bonds6

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

(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid (PubChem CID 79486957) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
PubChem CID79486957
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CCc1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)11(12(16)17)14-13(18)15(3)7-6-10-5-4-8-19-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyDQRSPMYJNHLXMX-NSHDSACASA-N
XLogP2.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

4-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 79487438
(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487158
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
2-chloro-N-[methyl(2-thiophen-2-ylethyl)carbamoyl]propanamide
CID 79487982
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487976
3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79475565
N,2-dimethyl-3-(methylamino)-N-(2-thiophen-2-ylethyl)propanamide;hydrochloride
CID 119807079
1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea
CID 110749043
4-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]butanoic acid
CID 63292151
1-methyl-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(2-thiophen-2-ylethyl)urea
CID 96520322

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid (CID 79486957) is (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)N(C)CCc1cccs1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The InChIKey is DQRSPMYJNHLXMX-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(2)11(12(16)17)14-13(18)15(3)7-6-10-5-4-8-19-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 79486957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).