2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid

C25H42N3O8P — CID 19762272

IUPAC2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid
SMILESCCOP(=O)(OCC)C(C)NC(CC(C)C)C(=O)NC(Cc1ccc(OC)cc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C25H42N3O8P/c1-8-35-37(33,36-9-2)18(6)27-21(14-16(3)4)24(30)28-22(23(29)26-17(5)25(31)32)15-19-10-12-20(34-7)13-11-19/h10-13,16-18,21-22,27H,8-9,14-15H2,1-7H3,(H,26,29)(H,28,30)(H,31,32)
InChIKeyGNDOCERWHQBSQV-UHFFFAOYSA-N
MW543.60 g/mol
LogP2.93
Rot. Bonds17

About 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid

2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 19762272) has the molecular formula C25H42N3O8P and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid
PubChem CID19762272
Molecular FormulaC25H42N3O8P
Molecular Weight543.60 g/mol
Exact Mass543.27
IUPAC Name2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid
SMILESCCOP(=O)(OCC)C(C)NC(CC(C)C)C(=O)NC(Cc1ccc(OC)cc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C25H42N3O8P/c1-8-35-37(33,36-9-2)18(6)27-21(14-16(3)4)24(30)28-22(23(29)26-17(5)25(31)32)15-19-10-12-20(34-7)13-11-19/h10-13,16-18,21-22,27H,8-9,14-15H2,1-7H3,(H,26,29)(H,28,30)(H,31,32)
InChIKeyGNDOCERWHQBSQV-UHFFFAOYSA-N
XLogP2.93
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid
CID 70071262
[(1R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutyl]phosphonic acid
CID 10390023
(4-methoxyphenyl)methyl N-(1-diethoxyphosphorylethyl)carbamate
CID 131858581
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18295760
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18298706
(2S)-2-[[(2S)-2-[[ethoxy(methyl)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54451073
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 134826569
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethoxyphosphorylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 101157170
1-(2-diethoxyphosphorylpropyl)-4-methoxybenzene
CID 102580264
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250854
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid (CID 19762272) is 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid is CCOP(=O)(OCC)C(C)NC(CC(C)C)C(=O)NC(Cc1ccc(OC)cc1)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid?
The InChIKey is GNDOCERWHQBSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N3O8P/c1-8-35-37(33,36-9-2)18(6)27-21(14-16(3)4)24(30)28-22(23(29)26-17(5)25(31)32)15-19-10-12-20(34-7)13-11-19/h10-13,16-18,21-22,27H,8-9,14-15H2,1-7H3,(H,26,29)(H,28,30)(H,31,32).
What are the key properties of 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid?
2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 543.60 g/mol, XLogP of 2.93, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 19762272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).