benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate

C21H34N2O5 — CID 59065878

IUPACbenzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOC(CCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C21H34N2O5/c1-5-26-19(27-6-2)12-13-22-20(24)18(14-16(3)4)23-21(25)28-15-17-10-8-7-9-11-17/h7-11,16,18-19H,5-6,12-15H2,1-4H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyFVFDXQWBFLNQSY-SFHVURJKSA-N
MW394.51 g/mol
LogP3.23
Rot. Bonds13

About benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 59065878) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID59065878
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Namebenzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOC(CCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C21H34N2O5/c1-5-26-19(27-6-2)12-13-22-20(24)18(14-16(3)4)23-21(25)28-15-17-10-8-7-9-11-17/h7-11,16,18-19H,5-6,12-15H2,1-4H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyFVFDXQWBFLNQSY-SFHVURJKSA-N
XLogP3.23
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 20759870
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate (CID 59065878) is benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate is CCOC(CCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)OCC.
What is the InChIKey of benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FVFDXQWBFLNQSY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-5-26-19(27-6-2)12-13-22-20(24)18(14-16(3)4)23-21(25)28-15-17-10-8-7-9-11-17/h7-11,16,18-19H,5-6,12-15H2,1-4H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 394.51 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59065878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).