(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid

C14H22N2O3S — CID 61476029

IUPAC(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C14H22N2O3S/c1-8-6-7-10(20-8)9(2)15-13(19)16-11(12(17)18)14(3,4)5/h6-7,9,11H,1-5H3,(H,17,18)(H2,15,16,19)/t9?,11-/m1/s1
InChIKeyMLSKZHDJAWXBGB-HCCKASOXSA-N
MW298.41 g/mol
LogP2.92
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 61476029) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID61476029
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C14H22N2O3S/c1-8-6-7-10(20-8)9(2)15-13(19)16-11(12(17)18)14(3,4)5/h6-7,9,11H,1-5H3,(H,17,18)(H2,15,16,19)/t9?,11-/m1/s1
InChIKeyMLSKZHDJAWXBGB-HCCKASOXSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 103928081
(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897
3-amino-2,2,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 65269980
2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 65300338
2-cyclopropyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 61475527
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927798
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid (CID 61476029) is (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid is Cc1ccc(C(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C)s1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is MLSKZHDJAWXBGB-HCCKASOXSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-8-6-7-10(20-8)9(2)15-13(19)16-11(12(17)18)14(3,4)5/h6-7,9,11H,1-5H3,(H,17,18)(H2,15,16,19)/t9?,11-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61476029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).