benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate

C22H34N2O4 — CID 31719486

IUPACbenzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCOC1CCCCC1
InChIInChI=1S/C22H34N2O4/c1-17(2)20(24-22(26)28-16-18-10-5-3-6-11-18)21(25)23-14-9-15-27-19-12-7-4-8-13-19/h3,5-6,10-11,17,19-20H,4,7-9,12-16H2,1-2H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyMVFCJNWZOREHSQ-FQEVSTJZSA-N
MW390.52 g/mol
LogP3.79
Rot. Bonds10

About benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 31719486) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID31719486
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namebenzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCOC1CCCCC1
InChIInChI=1S/C22H34N2O4/c1-17(2)20(24-22(26)28-16-18-10-5-3-6-11-18)21(25)23-14-9-15-27-19-12-7-4-8-13-19/h3,5-6,10-11,17,19-20H,4,7-9,12-16H2,1-2H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyMVFCJNWZOREHSQ-FQEVSTJZSA-N
XLogP3.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S,3S)-1-[3-(2-methoxyethoxy)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937546
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 31719486) is benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCOC1CCCCC1.
What is the InChIKey of benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MVFCJNWZOREHSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-17(2)20(24-22(26)28-16-18-10-5-3-6-11-18)21(25)23-14-9-15-27-19-12-7-4-8-13-19/h3,5-6,10-11,17,19-20H,4,7-9,12-16H2,1-2H3,(H,23,25)(H,24,26)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 390.52 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 31719486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).