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

C13H16N2O3S — CID 79212476

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-8(12(16)17)15-13(18)14-7-10-6-9-4-2-3-5-11(9)19-10/h2-5,8,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyKYBORMMEZFJLRB-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.48
Rot. Bonds4

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

2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 79212476) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID79212476
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-8(12(16)17)15-13(18)14-7-10-6-9-4-2-3-5-11(9)19-10/h2-5,8,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyKYBORMMEZFJLRB-UHFFFAOYSA-N
XLogP1.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid
CID 79211932
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)propanamide
CID 79214050
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-N-propan-2-ylacetamide
CID 79214054
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
CID 79228924
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466
(2S)-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,2-diamine
CID 104867546
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
N-[4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)phenyl]acetamide
CID 79212993
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 107774301
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(2-methylpropoxy)methanamine
CID 82715413
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
CID 83188006

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid (CID 79212476) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCC1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is KYBORMMEZFJLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8(12(16)17)15-13(18)14-7-10-6-9-4-2-3-5-11(9)19-10/h2-5,8,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid?
2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 280.35 g/mol, XLogP of 1.48, 4 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-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79212476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).