6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate

C24H36N2O8 — CID 50994238

IUPAC6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H36N2O8/c1-23(2,3)33-20(28)14-18(25-21(29)32-15-16-11-9-8-10-12-16)17(13-19(27)31-7)26-22(30)34-24(4,5)6/h8-12,17-18H,13-15H2,1-7H3,(H,25,29)(H,26,30)/t17-,18+/m0/s1
InChIKeyQUKVJHHFKDDPNN-ZWKOTPCHSA-N
MW480.56 g/mol
LogP3.47
Rot. Bonds9

About 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate

6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate (PubChem CID 50994238) has the molecular formula C24H36N2O8 and a molecular weight of 480.56 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
PubChem CID50994238
Molecular FormulaC24H36N2O8
Molecular Weight480.56 g/mol
Exact Mass480.25
IUPAC Name6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H36N2O8/c1-23(2,3)33-20(28)14-18(25-21(29)32-15-16-11-9-8-10-12-16)17(13-19(27)31-7)26-22(30)34-24(4,5)6/h8-12,17-18H,13-15H2,1-7H3,(H,25,29)(H,26,30)/t17-,18+/m0/s1
InChIKeyQUKVJHHFKDDPNN-ZWKOTPCHSA-N
XLogP3.47
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate with MolForge

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Related Compounds

tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
tert-butyl (3S)-4-chloro-4-nitroso-3-(phenylmethoxycarbonylamino)butanoate
CID 90977014
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 87252193
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 122706676
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate (CID 50994238) is 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate?
The InChIKey is QUKVJHHFKDDPNN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H36N2O8/c1-23(2,3)33-20(28)14-18(25-21(29)32-15-16-11-9-8-10-12-16)17(13-19(27)31-7)26-22(30)34-24(4,5)6/h8-12,17-18H,13-15H2,1-7H3,(H,25,29)(H,26,30)/t17-,18+/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate?
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate has a molecular weight of 480.56 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate is sourced from PubChem (CID 50994238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).