2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid

C12H22N2O5S — CID 82767680

IUPAC2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CCCC1N
InChIInChI=1S/C12H22N2O5S/c1-12(6-3-4-9(12)13)11(17)14-8(10(15)16)5-7-20(2,18)19/h8-9H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyCFFLTQNHOVNSKN-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.49
Rot. Bonds6

About 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 82767680) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID82767680
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CCCC1N
InChIInChI=1S/C12H22N2O5S/c1-12(6-3-4-9(12)13)11(17)14-8(10(15)16)5-7-20(2,18)19/h8-9H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyCFFLTQNHOVNSKN-UHFFFAOYSA-N
XLogP-0.49
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 82758703
3-[(2-amino-1-methylcyclopentanecarbonyl)amino]butanoic acid
CID 82768685
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
2-amino-1-methyl-N-(4-methylpentan-2-yl)cyclopentane-1-carboxamide
CID 82763758
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-1-methylcyclopentane-1-carboxamide
CID 82768546
4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 106974810
2-amino-1-methyl-N-(4-phenylbutan-2-yl)cyclopentane-1-carboxamide
CID 82767340
2-amino-N-(1-cyclohexylethyl)-1-methylcyclopentane-1-carboxamide
CID 82768064
2-amino-N-(cyanomethyl)-1-methylcyclopentane-1-carboxamide
CID 82767784
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61186527

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid (CID 82767680) is 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid is CC1(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CCCC1N.
What is the InChIKey of 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is CFFLTQNHOVNSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-12(6-3-4-9(12)13)11(17)14-8(10(15)16)5-7-20(2,18)19/h8-9H,3-7,13H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 82767680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).