(2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid

C22H24N2O5S2 — CID 70562116

IUPAC(2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(=O)N(c1cccs1)[C@@H](Cc1cccs1)C(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)O
InChIInChI=1S/C22H24N2O5S2/c1-14(25)24(20-5-3-11-31-20)19(13-17-4-2-10-30-17)21(27)23-18(22(28)29)12-15-6-8-16(26)9-7-15/h2-6,8-11,15,18-19,26H,7,12-13H2,1H3,(H,23,27)(H,28,29)/t15?,18-,19-/m0/s1
InChIKeyCZJLRVMANXGQFE-IROOXBOJSA-N
MW460.58 g/mol
LogP3.75
Rot. Bonds9

About (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid

(2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 70562116) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID70562116
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Name(2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(=O)N(c1cccs1)[C@@H](Cc1cccs1)C(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)O
InChIInChI=1S/C22H24N2O5S2/c1-14(25)24(20-5-3-11-31-20)19(13-17-4-2-10-30-17)21(27)23-18(22(28)29)12-15-6-8-16(26)9-7-15/h2-6,8-11,15,18-19,26H,7,12-13H2,1H3,(H,23,27)(H,28,29)/t15?,18-,19-/m0/s1
InChIKeyCZJLRVMANXGQFE-IROOXBOJSA-N
XLogP3.75
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid (CID 70562116) is (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid is CC(=O)N(c1cccs1)[C@@H](Cc1cccs1)C(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is CZJLRVMANXGQFE-IROOXBOJSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-14(25)24(20-5-3-11-31-20)19(13-17-4-2-10-30-17)21(27)23-18(22(28)29)12-15-6-8-16(26)9-7-15/h2-6,8-11,15,18-19,26H,7,12-13H2,1H3,(H,23,27)(H,28,29)/t15?,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
(2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 460.58 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 70562116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).