2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid

C14H16N2O4S — CID 120974553

IUPAC2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESNC(=O)CSc1ccccc1NC(=O)C1CCC1C(=O)O
InChIInChI=1S/C14H16N2O4S/c15-12(17)7-21-11-4-2-1-3-10(11)16-13(18)8-5-6-9(8)14(19)20/h1-4,8-9H,5-7H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyKJYMMKRBNDQMIN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.31
Rot. Bonds6

About 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid

2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974553) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974553
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESNC(=O)CSc1ccccc1NC(=O)C1CCC1C(=O)O
InChIInChI=1S/C14H16N2O4S/c15-12(17)7-21-11-4-2-1-3-10(11)16-13(18)8-5-6-9(8)14(19)20/h1-4,8-9H,5-7H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyKJYMMKRBNDQMIN-UHFFFAOYSA-N
XLogP1.31
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95234864
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119691939
2-[2-(dicyclopropylmethylamino)phenyl]sulfanylacetamide
CID 43722597
2-[2-(cyclopropylmethylamino)phenyl]sulfanylacetamide
CID 43722610
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide
CID 61213324
(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 54868379
2-amino-N-(2-ethylsulfanylphenyl)cyclopropane-1-carboxamide
CID 82239236
2-[2-[(2,6-dimethylcyclohexyl)amino]phenyl]sulfanylacetamide
CID 43722551
2-[2-[(3-methylcyclohexyl)amino]phenyl]sulfanylacetamide
CID 43722550
2-[(2-pyrrolidin-1-ylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974434
2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941402

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 120974553) is 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid is NC(=O)CSc1ccccc1NC(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is KJYMMKRBNDQMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-12(17)7-21-11-4-2-1-3-10(11)16-13(18)8-5-6-9(8)14(19)20/h1-4,8-9H,5-7H2,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid?
2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).