[(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate

C31H35N3O7 — CID 59450123

IUPAC[(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](CN=[N+]=[N-])[C@H](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OC(=O)CC
InChIInChI=1S/C31H35N3O7/c1-5-29(35)40-27(20-33-34-32)28(41-30(36)6-2)21-39-31(22-10-8-7-9-11-22,23-12-16-25(37-3)17-13-23)24-14-18-26(38-4)19-15-24/h7-19,27-28H,5-6,20-21H2,1-4H3/t27-,28-/m0/s1
InChIKeyJVTYREQUDRKVBG-NSOVKSMOSA-N
MW561.64 g/mol
LogP5.97
Rot. Bonds15

About [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate

[(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate (PubChem CID 59450123) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate
PubChem CID59450123
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name[(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](CN=[N+]=[N-])[C@H](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OC(=O)CC
InChIInChI=1S/C31H35N3O7/c1-5-29(35)40-27(20-33-34-32)28(41-30(36)6-2)21-39-31(22-10-8-7-9-11-22,23-12-16-25(37-3)17-13-23)24-14-18-26(38-4)19-15-24/h7-19,27-28H,5-6,20-21H2,1-4H3/t27-,28-/m0/s1
InChIKeyJVTYREQUDRKVBG-NSOVKSMOSA-N
XLogP5.97
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate?
The IUPAC name of [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate (CID 59450123) is [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate.
What is the SMILES notation for [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate?
The canonical SMILES for [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate is CCC(=O)O[C@@H](CN=[N+]=[N-])[C@H](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OC(=O)CC.
What is the InChIKey of [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate?
The InChIKey is JVTYREQUDRKVBG-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-5-29(35)40-27(20-33-34-32)28(41-30(36)6-2)21-39-31(22-10-8-7-9-11-22,23-12-16-25(37-3)17-13-23)24-14-18-26(38-4)19-15-24/h7-19,27-28H,5-6,20-21H2,1-4H3/t27-,28-/m0/s1.
What are the key properties of [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate?
[(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate has a molecular weight of 561.64 g/mol, XLogP of 5.97, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-azido-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-propanoyloxybutan-2-yl] propanoate is sourced from PubChem (CID 59450123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).