1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate

C27H37N2O6P — CID 130280986

IUPAC1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate
SMILESCOC(COP(NC(C)C(=O)OC(C)c1ccccc1)Oc1ccccc1)CC(C)N(C)/C=C\C=O
InChIInChI=1S/C27H37N2O6P/c1-21(29(4)17-12-18-30)19-26(32-5)20-33-36(35-25-15-10-7-11-16-25)28-22(2)27(31)34-23(3)24-13-8-6-9-14-24/h6-18,21-23,26,28H,19-20H2,1-5H3/b17-12-
InChIKeyDUUKSWJMFWKWSU-ATVHPVEESA-N
MW516.58 g/mol
LogP5.03
Rot. Bonds16

About 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate

1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate (PubChem CID 130280986) has the molecular formula C27H37N2O6P and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Name1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate
PubChem CID130280986
Molecular FormulaC27H37N2O6P
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC Name1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate
SMILESCOC(COP(NC(C)C(=O)OC(C)c1ccccc1)Oc1ccccc1)CC(C)N(C)/C=C\C=O
InChIInChI=1S/C27H37N2O6P/c1-21(29(4)17-12-18-30)19-26(32-5)20-33-36(35-25-15-10-7-11-16-25)28-22(2)27(31)34-23(3)24-13-8-6-9-14-24/h6-18,21-23,26,28H,19-20H2,1-5H3/b17-12-
InChIKeyDUUKSWJMFWKWSU-ATVHPVEESA-N
XLogP5.03
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate with MolForge

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Related Compounds

propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
CID 172580460
propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid
CID 144610348
methyl 2-[[chloro(phenoxy)phosphanyl]amino]propanoate
CID 123530665
propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate
CID 168931450
propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 134425230
1-phenylethyl 3-(ethylamino)-2-methylpropanoate
CID 62852098
1-methoxyethylbenzene;methyl formate;propane
CID 161186417
3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 169242670
ethane;propan-2-yl (2R)-2-[[methyl(phenoxy)phosphanyl]amino]propanoate
CID 144948822
methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 144985309
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate (CID 130280986) is 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate is COC(COP(NC(C)C(=O)OC(C)c1ccccc1)Oc1ccccc1)CC(C)N(C)/C=C\C=O.
What is the InChIKey of 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate?
The InChIKey is DUUKSWJMFWKWSU-ATVHPVEESA-N. The full InChI is InChI=1S/C27H37N2O6P/c1-21(29(4)17-12-18-30)19-26(32-5)20-33-36(35-25-15-10-7-11-16-25)28-22(2)27(31)34-23(3)24-13-8-6-9-14-24/h6-18,21-23,26,28H,19-20H2,1-5H3/b17-12-.
What are the key properties of 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate?
1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate has a molecular weight of 516.58 g/mol, XLogP of 5.03, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 130280986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).