benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate

C25H31NO6 — CID 146169724

IUPACbenzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](OCc1ccccc1)C1CO1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO6/c1-25(2,3)32-24(28)26-20(23(27)31-16-19-12-8-5-9-13-19)14-21(22-17-30-22)29-15-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3,(H,26,28)/t20-,21-,22?/m0/s1
InChIKeyWVXZQPFUYRRNLU-LGTSYYJHSA-N
MW441.52 g/mol
LogP4.00
Rot. Bonds10

About benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate

benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate (PubChem CID 146169724) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate
PubChem CID146169724
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namebenzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](OCc1ccccc1)C1CO1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO6/c1-25(2,3)32-24(28)26-20(23(27)31-16-19-12-8-5-9-13-19)14-21(22-17-30-22)29-15-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3,(H,26,28)/t20-,21-,22?/m0/s1
InChIKeyWVXZQPFUYRRNLU-LGTSYYJHSA-N
XLogP4.00
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 76328380
benzyl N-[(5S)-6-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 76313929
alpha-D-Glucopyranoside, methyl 2-deoxy-2-(((phenylmethoxy)carbonyl)amino)-, 3,4,6-triacetate
CID 13474538
2-(Carboxyamino)-2-deoxyglucopyranose, tetraacetate
CID 219711
cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 11057206
benzyl (2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 134864821
(S)-1-Benzyl 5-tert-butyl 2-(((benzyloxy)carbonyl)amino)pentanedioate
CID 53230051
[(3S,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 68397198
5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 129232978
tert-butyl (2S,3S)-2-(benzyloxycarbonylamino)-3-[(2R,3R,4R,5S,6R)-4,5-diacetoxy-6-(acetoxymethyl)-3-(allyloxycarbonylamino)tetrahydropyran-2-yl]oxy-butanoate
CID 5482450
tert-butyl (2R)-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 6712349
ethyl 4-[(2S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate
CID 68026539

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate?
The IUPAC name of benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate (CID 146169724) is benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate.
What is the SMILES notation for benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate?
The canonical SMILES for benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate is CC(C)(C)OC(=O)N[C@@H](C[C@H](OCc1ccccc1)C1CO1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate?
The InChIKey is WVXZQPFUYRRNLU-LGTSYYJHSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2,3)32-24(28)26-20(23(27)31-16-19-12-8-5-9-13-19)14-21(22-17-30-22)29-15-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3,(H,26,28)/t20-,21-,22?/m0/s1.
What are the key properties of benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate?
benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate has a molecular weight of 441.52 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate is sourced from PubChem (CID 146169724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).