(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

C20H23ClN2O4S — CID 70468981

IUPAC(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Cc1cc(C)c(C(=O)c2ccc(Cl)cc2)n1C)C(=O)O
InChIInChI=1S/C20H23ClN2O4S/c1-12-10-15(11-17(24)22-16(20(26)27)8-9-28-3)23(2)18(12)19(25)13-4-6-14(21)7-5-13/h4-7,10,16H,8-9,11H2,1-3H3,(H,22,24)(H,26,27)/t16-/m0/s1
InChIKeyUTBMVAKSLRYEQC-INIZCTEOSA-N
MW422.93 g/mol
LogP3.08
Rot. Bonds9

About (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70468981) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70468981
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Cc1cc(C)c(C(=O)c2ccc(Cl)cc2)n1C)C(=O)O
InChIInChI=1S/C20H23ClN2O4S/c1-12-10-15(11-17(24)22-16(20(26)27)8-9-28-3)23(2)18(12)19(25)13-4-6-14(21)7-5-13/h4-7,10,16H,8-9,11H2,1-3H3,(H,22,24)(H,26,27)/t16-/m0/s1
InChIKeyUTBMVAKSLRYEQC-INIZCTEOSA-N
XLogP3.08
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]-N-pyridin-2-ylacetamide
CID 13277467
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 61152848
2-[(3-chloro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 81323206
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 107147066
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 70468981) is (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Cc1cc(C)c(C(=O)c2ccc(Cl)cc2)n1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UTBMVAKSLRYEQC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-12-10-15(11-17(24)22-16(20(26)27)8-9-28-3)23(2)18(12)19(25)13-4-6-14(21)7-5-13/h4-7,10,16H,8-9,11H2,1-3H3,(H,22,24)(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 422.93 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70468981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).