2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid

C24H30N2O4S — CID 22997568

IUPAC2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)C(S)C(=O)NC1(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)CCCC1
InChIInChI=1S/C24H30N2O4S/c1-15(2)20(31)21(27)26-24(11-5-6-12-24)23(30)25-19(22(28)29)14-16-9-10-17-7-3-4-8-18(17)13-16/h3-4,7-10,13,15,19-20,31H,5-6,11-12,14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)
InChIKeyIDLWKPJGMGTZRW-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.34
Rot. Bonds8

About 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid

2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 22997568) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
PubChem CID22997568
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)C(S)C(=O)NC1(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)CCCC1
InChIInChI=1S/C24H30N2O4S/c1-15(2)20(31)21(27)26-24(11-5-6-12-24)23(30)25-19(22(28)29)14-16-9-10-17-7-3-4-8-18(17)13-16/h3-4,7-10,13,15,19-20,31H,5-6,11-12,14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)
InChIKeyIDLWKPJGMGTZRW-UHFFFAOYSA-N
XLogP3.34
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid with MolForge

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Related Compounds

2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 23438950
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902429
(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
(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 10278439
3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902878
[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 10650023
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid
CID 22997566
2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
CID 23438979

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 22997568) is 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid is CC(C)C(S)C(=O)NC1(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is IDLWKPJGMGTZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-15(2)20(31)21(27)26-24(11-5-6-12-24)23(30)25-19(22(28)29)14-16-9-10-17-7-3-4-8-18(17)13-16/h3-4,7-10,13,15,19-20,31H,5-6,11-12,14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid?
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 442.58 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 22997568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).