2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid

C14H16FNO3S — CID 115580461

IUPAC2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C14H16FNO3S/c15-11-3-1-2-10(6-11)7-16(12-4-5-12)13(17)8-20-9-14(18)19/h1-3,6,12H,4-5,7-9H2,(H,18,19)
InChIKeyVRCKECSMCLTJOP-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.13
Rot. Bonds7

About 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 115580461) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID115580461
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C14H16FNO3S/c15-11-3-1-2-10(6-11)7-16(12-4-5-12)13(17)8-20-9-14(18)19/h1-3,6,12H,4-5,7-9H2,(H,18,19)
InChIKeyVRCKECSMCLTJOP-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
CID 55049064
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide
CID 54876800
2-chloro-N-cyclobutyl-N-[(3-fluorophenyl)methyl]acetamide
CID 166407663
(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875274
2-(4-aminophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]acetamide;hydrochloride
CID 119715337
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111536551
N-cyclopropyl-3-(3-fluorophenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 78851901
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119715351
N-cyclopropyl-3-(ethylamino)-N-[(3-fluorophenyl)methyl]butanamide
CID 62838324
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119715339
3-(tert-butylamino)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]propanamide
CID 60938458
4-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 60939318

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid (CID 115580461) is 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is VRCKECSMCLTJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-11-3-1-2-10(6-11)7-16(12-4-5-12)13(17)8-20-9-14(18)19/h1-3,6,12H,4-5,7-9H2,(H,18,19).
What are the key properties of 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 297.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 115580461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).