benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C20H24N4O3S — CID 162421352

IUPACbenzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C)C(N)=S
InChIInChI=1S/C20H24N4O3S/c1-23(24(2)19(21)28)18(25)17(13-15-9-5-3-6-10-15)22-20(26)27-14-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,21,28)(H,22,26)/t17-/m0/s1
InChIKeyZDTPPCXAWKSVKT-KRWDZBQOSA-N
MW400.50 g/mol
LogP2.07
Rot. Bonds6

About benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 162421352) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID162421352
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Namebenzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C)C(N)=S
InChIInChI=1S/C20H24N4O3S/c1-23(24(2)19(21)28)18(25)17(13-15-9-5-3-6-10-15)22-20(26)27-14-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,21,28)(H,22,26)/t17-/m0/s1
InChIKeyZDTPPCXAWKSVKT-KRWDZBQOSA-N
XLogP2.07
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74348646
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 102329953
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 10927865
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 162421352) is benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C)C(N)=S.
What is the InChIKey of benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ZDTPPCXAWKSVKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-23(24(2)19(21)28)18(25)17(13-15-9-5-3-6-10-15)22-20(26)27-14-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,21,28)(H,22,26)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 400.50 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 162421352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).