methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H30N2O8 — CID 10575007

IUPACmethyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H]([C@H](COC(C)=O)NC(=O)OC(C)(C)C)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C21H30N2O8/c1-14(24)29-13-17(22-20(27)30-21(3,4)5)18(19(26)28-6)23(31-15(2)25)12-16-10-8-7-9-11-16/h7-11,17-18H,12-13H2,1-6H3,(H,22,27)/t17-,18+/m0/s1
InChIKeyZUZGTESGHJCXMQ-ZWKOTPCHSA-N
MW438.48 g/mol
LogP1.96
Rot. Bonds9

About methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 10575007) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID10575007
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Namemethyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H]([C@H](COC(C)=O)NC(=O)OC(C)(C)C)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C21H30N2O8/c1-14(24)29-13-17(22-20(27)30-21(3,4)5)18(19(26)28-6)23(31-15(2)25)12-16-10-8-7-9-11-16/h7-11,17-18H,12-13H2,1-6H3,(H,22,27)/t17-,18+/m0/s1
InChIKeyZUZGTESGHJCXMQ-ZWKOTPCHSA-N
XLogP1.96
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 177481544
[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate
CID 139854739
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
CID 130869227
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butan-2-yl]carbamate
CID 131010587
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 10575007) is methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H]([C@H](COC(C)=O)NC(=O)OC(C)(C)C)N(Cc1ccccc1)OC(C)=O.
What is the InChIKey of methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ZUZGTESGHJCXMQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-14(24)29-13-17(22-20(27)30-21(3,4)5)18(19(26)28-6)23(31-15(2)25)12-16-10-8-7-9-11-16/h7-11,17-18H,12-13H2,1-6H3,(H,22,27)/t17-,18+/m0/s1.
What are the key properties of methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 438.48 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 10575007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).