(2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid

C17H22N2O4S — CID 70564801

IUPAC(2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid
SMILESCC(=O)N[C@@H](CC1CC=CS1)C(=O)N[C@@H](C(=O)O)C1=CCC=CC1
InChIInChI=1S/C17H22N2O4S/c1-11(20)18-14(10-13-8-5-9-24-13)16(21)19-15(17(22)23)12-6-3-2-4-7-12/h2-3,5,7,9,13-15H,4,6,8,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13?,14-,15+/m0/s1
InChIKeyJJHVZBLORBYIDS-NOYMGPGASA-N
MW350.44 g/mol
LogP1.75
Rot. Bonds7

About (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid

(2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid (PubChem CID 70564801) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid
PubChem CID70564801
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid
SMILESCC(=O)N[C@@H](CC1CC=CS1)C(=O)N[C@@H](C(=O)O)C1=CCC=CC1
InChIInChI=1S/C17H22N2O4S/c1-11(20)18-14(10-13-8-5-9-24-13)16(21)19-15(17(22)23)12-6-3-2-4-7-12/h2-3,5,7,9,13-15H,4,6,8,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13?,14-,15+/m0/s1
InChIKeyJJHVZBLORBYIDS-NOYMGPGASA-N
XLogP1.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic 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 (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid?
The IUPAC name of (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid (CID 70564801) is (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid is CC(=O)N[C@@H](CC1CC=CS1)C(=O)N[C@@H](C(=O)O)C1=CCC=CC1.
What is the InChIKey of (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid?
The InChIKey is JJHVZBLORBYIDS-NOYMGPGASA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11(20)18-14(10-13-8-5-9-24-13)16(21)19-15(17(22)23)12-6-3-2-4-7-12/h2-3,5,7,9,13-15H,4,6,8,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13?,14-,15+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid?
(2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid has a molecular weight of 350.44 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid is sourced from PubChem (CID 70564801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).