2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid

C16H25NO3S — CID 60950012

IUPAC2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1ccc(C(C)N(C)C(=O)CC(C)(C(=O)O)C(C)C)s1
InChIInChI=1S/C16H25NO3S/c1-10(2)16(5,15(19)20)9-14(18)17(6)12(4)13-8-7-11(3)21-13/h7-8,10,12H,9H2,1-6H3,(H,19,20)
InChIKeyGYUSKTFFIHYNHZ-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.71
Rot. Bonds6

About 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 60950012) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID60950012
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1ccc(C(C)N(C)C(=O)CC(C)(C(=O)O)C(C)C)s1
InChIInChI=1S/C16H25NO3S/c1-10(2)16(5,15(19)20)9-14(18)17(6)12(4)13-8-7-11(3)21-13/h7-8,10,12H,9H2,1-6H3,(H,19,20)
InChIKeyGYUSKTFFIHYNHZ-UHFFFAOYSA-N
XLogP3.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N,3-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 64676730
2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43579990
3-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 60963185
2-amino-N,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 79805331
4-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 60962681
2-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
CID 60962460
tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95181597
2-amino-2-cyclopropyl-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
CID 54873112
2,2,2-trifluoroethyl N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]carbamate
CID 61066824
N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-2-piperazin-1-ylacetamide
CID 54873710
1-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]cyclopropane-1-carboxamide
CID 65465761
2,2-dimethyl-3-[methyl-[1-(5-methylthiophen-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64837699

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 60950012) is 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid is Cc1ccc(C(C)N(C)C(=O)CC(C)(C(=O)O)C(C)C)s1.
What is the InChIKey of 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is GYUSKTFFIHYNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-10(2)16(5,15(19)20)9-14(18)17(6)12(4)13-8-7-11(3)21-13/h7-8,10,12H,9H2,1-6H3,(H,19,20).
What are the key properties of 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 311.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl-[1-(5-methylthiophen-2-yl)ethyl]amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 60950012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).