2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid

C15H20N2O3S — CID 79206012

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCC1CSc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-9(2)13(14(18)19)17-15(20)16-7-10-8-21-12-6-4-3-5-11(10)12/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKIXDNALOSSEFSC-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.28
Rot. Bonds5

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid

2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 79206012) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid
PubChem CID79206012
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCC1CSc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-9(2)13(14(18)19)17-15(20)16-7-10-8-21-12-6-4-3-5-11(10)12/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKIXDNALOSSEFSC-UHFFFAOYSA-N
XLogP2.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
CID 79244267
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
CID 104844996
4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
CID 107774776
N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
CID 79221235
3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid
CID 103994310
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methoxy-3-methylbutan-2-amine
CID 79220704
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid (CID 79206012) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)NCC1CSc2ccccc21)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is KIXDNALOSSEFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9(2)13(14(18)19)17-15(20)16-7-10-8-21-12-6-4-3-5-11(10)12/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid?
2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 79206012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).