(2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid

C18H22N2O4S — CID 70563329

IUPAC(2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid
SMILESCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC1C=CC=CC1)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-12(21)19-15(11-14-8-5-9-25-14)17(22)20-16(18(23)24)10-13-6-3-2-4-7-13/h2-6,8-9,13,15-16H,7,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t13?,15-,16-/m0/s1
InChIKeyNYFKJIVYPXRZRG-FMYDAXTQSA-N
MW362.45 g/mol
LogP1.89
Rot. Bonds8

About (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid

(2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid (PubChem CID 70563329) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid
PubChem CID70563329
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid
SMILESCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC1C=CC=CC1)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-12(21)19-15(11-14-8-5-9-25-14)17(22)20-16(18(23)24)10-13-6-3-2-4-7-13/h2-6,8-9,13,15-16H,7,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t13?,15-,16-/m0/s1
InChIKeyNYFKJIVYPXRZRG-FMYDAXTQSA-N
XLogP1.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid (CID 70563329) is (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid is CC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC1C=CC=CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid?
The InChIKey is NYFKJIVYPXRZRG-FMYDAXTQSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12(21)19-15(11-14-8-5-9-25-14)17(22)20-16(18(23)24)10-13-6-3-2-4-7-13/h2-6,8-9,13,15-16H,7,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t13?,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid?
(2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid has a molecular weight of 362.45 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-thiophen-2-ylpropanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoic acid is sourced from PubChem (CID 70563329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).