benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate

C21H34N2O5S — CID 86706198

IUPACbenzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate
SMILESCCOC(CCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S)OCC
InChIInChI=1S/C21H34N2O5S/c1-5-26-17(27-6-2)13-10-14-22-19(24)18(21(3,4)29)23-20(25)28-15-16-11-8-7-9-12-16/h7-9,11-12,17-18,29H,5-6,10,13-15H2,1-4H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyZBBPDXPHJPRWIK-GOSISDBHSA-N
MW426.58 g/mol
LogP3.29
Rot. Bonds13

About benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate

benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate (PubChem CID 86706198) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate
PubChem CID86706198
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Namebenzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate
SMILESCCOC(CCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S)OCC
InChIInChI=1S/C21H34N2O5S/c1-5-26-17(27-6-2)13-10-14-22-19(24)18(21(3,4)29)23-20(25)28-15-16-11-8-7-9-12-16/h7-9,11-12,17-18,29H,5-6,10,13-15H2,1-4H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyZBBPDXPHJPRWIK-GOSISDBHSA-N
XLogP3.29
TPSA85.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate
CID 147074990
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 20759870
[(4S)-6,6-dimethyl-4,5-bis(phenylmethoxycarbonylamino)heptyl]carbamic acid
CID 122530700
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
CID 11977014
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate (CID 86706198) is benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate is CCOC(CCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S)OCC.
What is the InChIKey of benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate?
The InChIKey is ZBBPDXPHJPRWIK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-5-26-17(27-6-2)13-10-14-22-19(24)18(21(3,4)29)23-20(25)28-15-16-11-8-7-9-12-16/h7-9,11-12,17-18,29H,5-6,10,13-15H2,1-4H3,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate?
benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate has a molecular weight of 426.58 g/mol, XLogP of 3.29, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 86706198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).