2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid

C11H14N2O3S — CID 88639103

IUPAC2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid
SMILESC[C@H](N)C(=O)NC(C(=O)O)C1=CC=CCC1=S
InChIInChI=1S/C11H14N2O3S/c1-6(12)10(14)13-9(11(15)16)7-4-2-3-5-8(7)17/h2-4,6,9H,5,12H2,1H3,(H,13,14)(H,15,16)/t6-,9?/m0/s1
InChIKeyYJDGYQDQTRCPSH-AADKRJSRSA-N
MW254.31 g/mol
LogP0.16
Rot. Bonds4

About 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid

2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid (PubChem CID 88639103) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid
PubChem CID88639103
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid
SMILESC[C@H](N)C(=O)NC(C(=O)O)C1=CC=CCC1=S
InChIInChI=1S/C11H14N2O3S/c1-6(12)10(14)13-9(11(15)16)7-4-2-3-5-8(7)17/h2-4,6,9H,5,12H2,1H3,(H,13,14)(H,15,16)/t6-,9?/m0/s1
InChIKeyYJDGYQDQTRCPSH-AADKRJSRSA-N
XLogP0.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid
CID 22838801
(2R)-2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid
CID 54219349
2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid
CID 54219350
(2R)-2-[[(2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-2-cyclohexa-1,4-dien-1-ylacetic acid
CID 70564801
(2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid
CID 70822928
2-[2,6-Bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane
CID 142905881
(5Z,6Z)-1-(2-aminopropanoyl)-5-[(Z)-but-2-enylidene]-6-ethylidenepiperidine-2-carboxylic acid
CID 143961686
2-[2,6-Bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid
CID 142905882
2-Acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid
CID 163049116
(2S)-2-acetamido-3-cyclohexa-1,4-dien-1-ylpropanoic acid
CID 163049117

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid (CID 88639103) is 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid is C[C@H](N)C(=O)NC(C(=O)O)C1=CC=CCC1=S.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid?
The InChIKey is YJDGYQDQTRCPSH-AADKRJSRSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6(12)10(14)13-9(11(15)16)7-4-2-3-5-8(7)17/h2-4,6,9H,5,12H2,1H3,(H,13,14)(H,15,16)/t6-,9?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid?
2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid has a molecular weight of 254.31 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropanoyl]amino]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid is sourced from PubChem (CID 88639103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).