[2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

C24H39NO11P2 — CID 87642146

IUPAC[2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
SMILESCCOC(=O)C(C)(CP(=O)(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)CP(=O)(OCC)OCC
InChIInChI=1S/C24H39NO11P2/c1-6-33-22(27)24(4,18-38(31,35-7-2)36-8-3)17-37(29,30)15-14-20(21(26)32-5)25-23(28)34-16-19-12-10-9-11-13-19/h9-13,20H,6-8,14-18H2,1-5H3,(H,25,28)(H,29,30)/t20-,24?/m0/s1
InChIKeyCUOUAMLQTILMGN-QHELBMECSA-N
MW579.52 g/mol
LogP3.95
Rot. Bonds17

About [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

[2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (PubChem CID 87642146) has the molecular formula C24H39NO11P2 and a molecular weight of 579.52 g/mol. Its IUPAC name is [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

Molecular Properties

Compound Name[2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
PubChem CID87642146
Molecular FormulaC24H39NO11P2
Molecular Weight579.52 g/mol
Exact Mass579.20
IUPAC Name[2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
SMILESCCOC(=O)C(C)(CP(=O)(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)CP(=O)(OCC)OCC
InChIInChI=1S/C24H39NO11P2/c1-6-33-22(27)24(4,18-38(31,35-7-2)36-8-3)17-37(29,30)15-14-20(21(26)32-5)25-23(28)34-16-19-12-10-9-11-13-19/h9-13,20H,6-8,14-18H2,1-5H3,(H,25,28)(H,29,30)/t20-,24?/m0/s1
InChIKeyCUOUAMLQTILMGN-QHELBMECSA-N
XLogP3.95
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 69211112
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156666995
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The IUPAC name of [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (CID 87642146) is [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.
What is the SMILES notation for [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The canonical SMILES for [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is CCOC(=O)C(C)(CP(=O)(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)CP(=O)(OCC)OCC.
What is the InChIKey of [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The InChIKey is CUOUAMLQTILMGN-QHELBMECSA-N. The full InChI is InChI=1S/C24H39NO11P2/c1-6-33-22(27)24(4,18-38(31,35-7-2)36-8-3)17-37(29,30)15-14-20(21(26)32-5)25-23(28)34-16-19-12-10-9-11-13-19/h9-13,20H,6-8,14-18H2,1-5H3,(H,25,28)(H,29,30)/t20-,24?/m0/s1.
What are the key properties of [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
[2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid has a molecular weight of 579.52 g/mol, XLogP of 3.95, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethoxyphosphorylmethyl)-3-ethoxy-2-methyl-3-oxopropyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is sourced from PubChem (CID 87642146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).