[1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid

C27H45NO13P2 — CID 54461463

IUPAC[1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid
SMILESCCC(CC)C(=O)OCOP(=O)(OCOC(=O)C(CC)CC)C(O)(CCCN(C)C(=O)OCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C27H45NO13P2/c1-6-22(7-2)24(29)38-19-40-43(36,41-20-39-25(30)23(8-3)9-4)27(32,42(33,34)35)16-13-17-28(5)26(31)37-18-21-14-11-10-12-15-21/h10-12,14-15,22-23,32H,6-9,13,16-20H2,1-5H3,(H2,33,34,35)
InChIKeyXBXFYILTAJPJTR-UHFFFAOYSA-N
MW653.60 g/mol
LogP4.96
Rot. Bonds20

About [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid

[1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid (PubChem CID 54461463) has the molecular formula C27H45NO13P2 and a molecular weight of 653.60 g/mol. Its IUPAC name is [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid.

Molecular Properties

Compound Name[1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid
PubChem CID54461463
Molecular FormulaC27H45NO13P2
Molecular Weight653.60 g/mol
Exact Mass653.24
IUPAC Name[1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid
SMILESCCC(CC)C(=O)OCOP(=O)(OCOC(=O)C(CC)CC)C(O)(CCCN(C)C(=O)OCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C27H45NO13P2/c1-6-22(7-2)24(29)38-19-40-43(36,41-20-39-25(30)23(8-3)9-4)27(32,42(33,34)35)16-13-17-28(5)26(31)37-18-21-14-11-10-12-15-21/h10-12,14-15,22-23,32H,6-9,13,16-20H2,1-5H3,(H2,33,34,35)
InChIKeyXBXFYILTAJPJTR-UHFFFAOYSA-N
XLogP4.96
TPSA195.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.60
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
CID 87797194
(2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid
CID 67908234
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride
CID 70582118
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid?
The IUPAC name of [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid (CID 54461463) is [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid.
What is the SMILES notation for [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid?
The canonical SMILES for [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid is CCC(CC)C(=O)OCOP(=O)(OCOC(=O)C(CC)CC)C(O)(CCCN(C)C(=O)OCc1ccccc1)P(=O)(O)O.
What is the InChIKey of [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid?
The InChIKey is XBXFYILTAJPJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO13P2/c1-6-22(7-2)24(29)38-19-40-43(36,41-20-39-25(30)23(8-3)9-4)27(32,42(33,34)35)16-13-17-28(5)26(31)37-18-21-14-11-10-12-15-21/h10-12,14-15,22-23,32H,6-9,13,16-20H2,1-5H3,(H2,33,34,35).
What are the key properties of [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid?
[1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid has a molecular weight of 653.60 g/mol, XLogP of 4.96, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(2-ethylbutanoyloxymethoxy)phosphoryl]-1-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]phosphonic acid is sourced from PubChem (CID 54461463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).