(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid

C19H32N2O4 — CID 119194354

IUPAC(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCC(NC(=O)C2CCCC2)CC1)C(=O)O
InChIInChI=1S/C19H32N2O4/c1-3-12(2)16(19(24)25)21-18(23)14-8-10-15(11-9-14)20-17(22)13-6-4-5-7-13/h12-16H,3-11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t12-,14?,15?,16-/m0/s1
InChIKeyBFXCWTHPMDUCPJ-MFNGEMCRSA-N
MW352.48 g/mol
LogP2.47
Rot. Bonds7

About (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid (PubChem CID 119194354) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
PubChem CID119194354
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCC(NC(=O)C2CCCC2)CC1)C(=O)O
InChIInChI=1S/C19H32N2O4/c1-3-12(2)16(19(24)25)21-18(23)14-8-10-15(11-9-14)20-17(22)13-6-4-5-7-13/h12-16H,3-11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t12-,14?,15?,16-/m0/s1
InChIKeyBFXCWTHPMDUCPJ-MFNGEMCRSA-N
XLogP2.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
2-[2-(cyclopentanecarbonylamino)propanoylamino]-3-methylpentanoic acid
CID 119212075
2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 119225718
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 119221469
(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
CID 63044886
(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 114226158
(2S,3S)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 66010236
3-methyl-2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115909831
2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid (CID 119194354) is (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C1CCC(NC(=O)C2CCCC2)CC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The InChIKey is BFXCWTHPMDUCPJ-MFNGEMCRSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-3-12(2)16(19(24)25)21-18(23)14-8-10-15(11-9-14)20-17(22)13-6-4-5-7-13/h12-16H,3-11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t12-,14?,15?,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid has a molecular weight of 352.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).