(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid

C15H24N2O3S — CID 103928081

IUPAC(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCc1ccc(CC(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C15H24N2O3S/c1-9(8-11-7-6-10(2)21-11)16-14(20)17-12(13(18)19)15(3,4)5/h6-7,9,12H,8H2,1-5H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeySQKJWLFYXYTAIS-ACGXKRRESA-N
MW312.44 g/mol
LogP2.79
Rot. Bonds5

About (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid

(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid (PubChem CID 103928081) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
PubChem CID103928081
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCc1ccc(CC(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C15H24N2O3S/c1-9(8-11-7-6-10(2)21-11)16-14(20)17-12(13(18)19)15(3,4)5/h6-7,9,12H,8H2,1-5H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeySQKJWLFYXYTAIS-ACGXKRRESA-N
XLogP2.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid
CID 97324192
(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107828031
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
(2R)-2-amino-3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79012678
(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840169
2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid
CID 65223899
2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840168
(2R)-3,3-dimethyl-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 103927769
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
2-amino-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-phenylpropanamide;hydrochloride
CID 120592916
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79813438
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 97320817

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid (CID 103928081) is (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid is Cc1ccc(CC(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C)s1.
What is the InChIKey of (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
The InChIKey is SQKJWLFYXYTAIS-ACGXKRRESA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-9(8-11-7-6-10(2)21-11)16-14(20)17-12(13(18)19)15(3,4)5/h6-7,9,12H,8H2,1-5H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid?
(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid has a molecular weight of 312.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid is sourced from PubChem (CID 103928081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).