methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate

C17H25NO4 — CID 136864367

IUPACmethyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate
SMILES[2H][C@@H](CC(=O)OC)[C@H]([2H])N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18(12-8-11-15(19)21-4)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3/i8D,12D/t8-,12-/m0/s1
InChIKeyGDJGJEIJCWAYKD-OYJOSVRXSA-N
MW309.40 g/mol
LogP3.38
Rot. Bonds6

About methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate

methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate (PubChem CID 136864367) has the molecular formula C17H25NO4 and a molecular weight of 309.40 g/mol. Its IUPAC name is methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate
PubChem CID136864367
Molecular FormulaC17H25NO4
Molecular Weight309.40 g/mol
Exact Mass309.19
IUPAC Namemethyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate
SMILES[2H][C@@H](CC(=O)OC)[C@H]([2H])N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18(12-8-11-15(19)21-4)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3/i8D,12D/t8-,12-/m0/s1
InChIKeyGDJGJEIJCWAYKD-OYJOSVRXSA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-[(E)-5-methoxypent-3-enyl]carbamate
CID 131241133
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946115
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate?
The IUPAC name of methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate (CID 136864367) is methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate.
What is the SMILES notation for methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate?
The canonical SMILES for methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate is [2H][C@@H](CC(=O)OC)[C@H]([2H])N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate?
The InChIKey is GDJGJEIJCWAYKD-OYJOSVRXSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18(12-8-11-15(19)21-4)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3/i8D,12D/t8-,12-/m0/s1.
What are the key properties of methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate?
methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate has a molecular weight of 309.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate is sourced from PubChem (CID 136864367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).