2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid

C14H18N2O4S — CID 115575099

IUPAC2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-9(2)14(20)16-11-5-3-10(4-6-11)15-12(17)7-21-8-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyODPWCBPHPGAQDZ-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.04
Rot. Bonds7

About 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 115575099) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID115575099
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-9(2)14(20)16-11-5-3-10(4-6-11)15-12(17)7-21-8-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyODPWCBPHPGAQDZ-UHFFFAOYSA-N
XLogP2.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid
CID 59082373
2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569386
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
2-[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569378
3,3-dimethyl-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 26907229
2-methyl-N-[4-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanamide
CID 54818036
N-[4-[(2-anilino-2-oxoethyl)amino]phenyl]-2-methylpropanamide
CID 54830466
N-(4-iodophenyl)-2-(2-methylpropylsulfanyl)acetamide
CID 112779393
2-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]sulfanyl-N-phenylacetamide
CID 7746770
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
2-[2-oxo-2-(thiophen-3-ylamino)ethyl]sulfanylacetic acid
CID 104570094
2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 4798116

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid (CID 115575099) is 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid is CC(C)C(=O)Nc1ccc(NC(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ODPWCBPHPGAQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(2)14(20)16-11-5-3-10(4-6-11)15-12(17)7-21-8-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 310.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 115575099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).