N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid

C25H48N2O4 — CID 56777321

IUPACN-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO4.C12H23N/c1-7-14(12(17)18-13(4,5)6)10(11(15)16)8-9(2)3;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-10H,7-8H2,1-6H3,(H,15,16);11-13H,1-10H2/t10-;/m0./s1
InChIKeySRZJZVOYRZOXHC-PPHPATTJSA-N
MW440.67 g/mol
LogP5.98
Rot. Bonds7

About N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid

N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid (PubChem CID 56777321) has the molecular formula C25H48N2O4 and a molecular weight of 440.67 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
PubChem CID56777321
Molecular FormulaC25H48N2O4
Molecular Weight440.67 g/mol
Exact Mass440.36
IUPAC NameN-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO4.C12H23N/c1-7-14(12(17)18-13(4,5)6)10(11(15)16)8-9(2)3;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-10H,7-8H2,1-6H3,(H,15,16);11-13H,1-10H2/t10-;/m0./s1
InChIKeySRZJZVOYRZOXHC-PPHPATTJSA-N
XLogP5.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]piperidine-2-carboxylic acid
CID 174204036
N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 67708321
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
2-cycloheptyl-4-methylpentanoic acid
CID 82928774
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
(2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid
CID 10068619
tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502
N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71312107

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid (CID 56777321) is N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid is C1CCC(NC2CCCCC2)CC1.CCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid?
The InChIKey is SRZJZVOYRZOXHC-PPHPATTJSA-N. The full InChI is InChI=1S/C13H25NO4.C12H23N/c1-7-14(12(17)18-13(4,5)6)10(11(15)16)8-9(2)3;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-10H,7-8H2,1-6H3,(H,15,16);11-13H,1-10H2/t10-;/m0./s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid?
N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 440.67 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 56777321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).