5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate

C26H33NO7 — CID 90340953

IUPAC5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
SMILESCOC(=O)[C@@H](COCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO7/c1-26(2,3)34-25(30)27-22(24(29)33-17-20-13-9-6-10-14-20)15-21(23(28)31-4)18-32-16-19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3,(H,27,30)/t21-,22+/m1/s1
InChIKeyREFZNPNKUZLIQP-YADHBBJMSA-N
MW471.55 g/mol
LogP4.02
Rot. Bonds11

About 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate

5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate (PubChem CID 90340953) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
PubChem CID90340953
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
SMILESCOC(=O)[C@@H](COCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO7/c1-26(2,3)34-25(30)27-22(24(29)33-17-20-13-9-6-10-14-20)15-21(23(28)31-4)18-32-16-19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3,(H,27,30)/t21-,22+/m1/s1
InChIKeyREFZNPNKUZLIQP-YADHBBJMSA-N
XLogP4.02
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate (CID 90340953) is 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate is COC(=O)[C@@H](COCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate?
The InChIKey is REFZNPNKUZLIQP-YADHBBJMSA-N. The full InChI is InChI=1S/C26H33NO7/c1-26(2,3)34-25(30)27-22(24(29)33-17-20-13-9-6-10-14-20)15-21(23(28)31-4)18-32-16-19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3,(H,27,30)/t21-,22+/m1/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate?
5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate has a molecular weight of 471.55 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate is sourced from PubChem (CID 90340953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).