(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid

C13H24N2O3 — CID 63044886

IUPAC(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCCC(N)C1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-8(2)11(13(17)18)15-12(16)9-5-4-6-10(14)7-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9?,10?,11-/m0/s1
InChIKeyKHINIOGZKPREEV-PMUOWJKOSA-N
MW256.35 g/mol
LogP1.12
Rot. Bonds5

About (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid (PubChem CID 63044886) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
PubChem CID63044886
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCCC(N)C1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-8(2)11(13(17)18)15-12(16)9-5-4-6-10(14)7-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9?,10?,11-/m0/s1
InChIKeyKHINIOGZKPREEV-PMUOWJKOSA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 66010236
ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
CID 119808262
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
3-amino-N-(2-hydroxy-3-methylpentyl)cyclohexane-1-carboxamide;hydrochloride
CID 119784027
(2R)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylbutanoic acid
CID 66009453
3-methyl-2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115909831
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 119194354
methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
CID 63044300
(2S,3R)-2-[(3-aminocyclopentanecarbonyl)amino]-3-hydroxybutanoic acid
CID 104965247
2-[2-(cyclopentanecarbonylamino)propanoylamino]-3-methylpentanoic acid
CID 119212075

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid (CID 63044886) is (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C1CCCC(N)C1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid?
The InChIKey is KHINIOGZKPREEV-PMUOWJKOSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-8(2)11(13(17)18)15-12(16)9-5-4-6-10(14)7-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9?,10?,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 63044886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).