2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid

C24H32N2O3S2 — CID 22997532

IUPAC2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid
SMILESCC(C)C(S)CNC1(C(=O)NC(Cc2ccc(-c3ccsc3)cc2)C(=O)O)CCCC1
InChIInChI=1S/C24H32N2O3S2/c1-16(2)21(30)14-25-24(10-3-4-11-24)23(29)26-20(22(27)28)13-17-5-7-18(8-6-17)19-9-12-31-15-19/h5-9,12,15-16,20-21,25,30H,3-4,10-11,13-14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyGITDJVISOSXPDP-UHFFFAOYSA-N
MW460.67 g/mol
LogP4.38
Rot. Bonds10

About 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid

2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid (PubChem CID 22997532) has the molecular formula C24H32N2O3S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid
PubChem CID22997532
Molecular FormulaC24H32N2O3S2
Molecular Weight460.67 g/mol
Exact Mass460.19
IUPAC Name2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid
SMILESCC(C)C(S)CNC1(C(=O)NC(Cc2ccc(-c3ccsc3)cc2)C(=O)O)CCCC1
InChIInChI=1S/C24H32N2O3S2/c1-16(2)21(30)14-25-24(10-3-4-11-24)23(29)26-20(22(27)28)13-17-5-7-18(8-6-17)19-9-12-31-15-19/h5-9,12,15-16,20-21,25,30H,3-4,10-11,13-14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyGITDJVISOSXPDP-UHFFFAOYSA-N
XLogP4.38
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid with MolForge

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Related Compounds

2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
CID 23438979
(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902429
(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717876
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
(2S)-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902410
(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902450
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 23438950
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 22997568
2-amino-3-(4-thiophen-3-ylphenyl)propanoic acid
CID 12968479
1-cyano-N-(1-thiophen-3-ylpropan-2-yl)cyclobutane-1-carboxamide
CID 78994589
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid?
The IUPAC name of 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid (CID 22997532) is 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid?
The canonical SMILES for 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid is CC(C)C(S)CNC1(C(=O)NC(Cc2ccc(-c3ccsc3)cc2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid?
The InChIKey is GITDJVISOSXPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S2/c1-16(2)21(30)14-25-24(10-3-4-11-24)23(29)26-20(22(27)28)13-17-5-7-18(8-6-17)19-9-12-31-15-19/h5-9,12,15-16,20-21,25,30H,3-4,10-11,13-14H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid?
2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid has a molecular weight of 460.67 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methyl-2-sulfanylbutyl)amino]cyclopentanecarbonyl]amino]-3-(4-thiophen-3-ylphenyl)propanoic acid is sourced from PubChem (CID 22997532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).