2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid

C17H24N2O7S — CID 70171418

IUPAC2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@@H]1CCN1C(=O)[C@H](CSCC1C(=O)CCC1C(=O)O)NC(C)=O
InChIInChI=1S/C17H24N2O7S/c1-9(20)18-12(15(22)19-6-5-13(19)17(25)26-2)8-27-7-11-10(16(23)24)3-4-14(11)21/h10-13H,3-8H2,1-2H3,(H,18,20)(H,23,24)/t10?,11?,12-,13-/m0/s1
InChIKeyVIKKAMFKZUPVFT-TYUFSLCMSA-N
MW400.45 g/mol
LogP-0.32
Rot. Bonds8

About 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid

2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid (PubChem CID 70171418) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid
PubChem CID70171418
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@@H]1CCN1C(=O)[C@H](CSCC1C(=O)CCC1C(=O)O)NC(C)=O
InChIInChI=1S/C17H24N2O7S/c1-9(20)18-12(15(22)19-6-5-13(19)17(25)26-2)8-27-7-11-10(16(23)24)3-4-14(11)21/h10-13H,3-8H2,1-2H3,(H,18,20)(H,23,24)/t10?,11?,12-,13-/m0/s1
InChIKeyVIKKAMFKZUPVFT-TYUFSLCMSA-N
XLogP-0.32
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid (CID 70171418) is 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid is COC(=O)[C@@H]1CCN1C(=O)[C@H](CSCC1C(=O)CCC1C(=O)O)NC(C)=O.
What is the InChIKey of 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid?
The InChIKey is VIKKAMFKZUPVFT-TYUFSLCMSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-9(20)18-12(15(22)19-6-5-13(19)17(25)26-2)8-27-7-11-10(16(23)24)3-4-14(11)21/h10-13H,3-8H2,1-2H3,(H,18,20)(H,23,24)/t10?,11?,12-,13-/m0/s1.
What are the key properties of 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid?
2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid has a molecular weight of 400.45 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-acetamido-3-[(2S)-2-methoxycarbonylazetidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 70171418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).