benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate

C16H24N2O6 — CID 57290787

IUPACbenzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate
SMILESCOC(C)(C)ON(C(=O)OCc1ccccc1)[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C16H24N2O6/c1-11(19)13(14(17)20)18(24-16(2,3)22-4)15(21)23-10-12-8-6-5-7-9-12/h5-9,11,13,19H,10H2,1-4H3,(H2,17,20)/t11-,13+/m1/s1
InChIKeyBCSSEEFWXWZDKN-YPMHNXCESA-N
MW340.38 g/mol
LogP1.17
Rot. Bonds8

About benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate

benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate (PubChem CID 57290787) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate
PubChem CID57290787
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Namebenzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate
SMILESCOC(C)(C)ON(C(=O)OCc1ccccc1)[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C16H24N2O6/c1-11(19)13(14(17)20)18(24-16(2,3)22-4)15(21)23-10-12-8-6-5-7-9-12/h5-9,11,13,19H,10H2,1-4H3,(H2,17,20)/t11-,13+/m1/s1
InChIKeyBCSSEEFWXWZDKN-YPMHNXCESA-N
XLogP1.17
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)-phenylmethoxyamino]butanamide
CID 57135639
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl N,N-dimethylcarbamate
CID 12963450
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 142504183
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate (CID 57290787) is benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate is COC(C)(C)ON(C(=O)OCc1ccccc1)[C@H](C(N)=O)[C@@H](C)O.
What is the InChIKey of benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate?
The InChIKey is BCSSEEFWXWZDKN-YPMHNXCESA-N. The full InChI is InChI=1S/C16H24N2O6/c1-11(19)13(14(17)20)18(24-16(2,3)22-4)15(21)23-10-12-8-6-5-7-9-12/h5-9,11,13,19H,10H2,1-4H3,(H2,17,20)/t11-,13+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate?
benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate has a molecular weight of 340.38 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate is sourced from PubChem (CID 57290787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).