2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid

C25H34N3O3P — CID 142803107

IUPAC2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC/C(P)=C/NC=C(N)N(CCc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C25H34N3O3P/c1-4-22(32)16-27-17-23(26)28(18-20-8-6-5-7-9-20)15-14-19-10-12-21(13-11-19)31-25(2,3)24(29)30/h5-13,16-17,27H,4,14-15,18,26,32H2,1-3H3,(H,29,30)/b22-16-,23-17?
InChIKeyPATCSVDCVNHCBK-FKWQGAQTSA-N
MW455.54 g/mol
LogP4.45
Rot. Bonds12

About 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 142803107) has the molecular formula C25H34N3O3P and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID142803107
Molecular FormulaC25H34N3O3P
Molecular Weight455.54 g/mol
Exact Mass455.23
IUPAC Name2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC/C(P)=C/NC=C(N)N(CCc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C25H34N3O3P/c1-4-22(32)16-27-17-23(26)28(18-20-8-6-5-7-9-20)15-14-19-10-12-21(13-11-19)31-25(2,3)24(29)30/h5-13,16-17,27H,4,14-15,18,26,32H2,1-3H3,(H,29,30)/b22-16-,23-17?
InChIKeyPATCSVDCVNHCBK-FKWQGAQTSA-N
XLogP4.45
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
2-[4-[3-[[amino(2-phenylethyl)carbamoyl]-propylamino]but-3-enyl]phenoxy]-2-methylpropanoic acid
CID 89293723
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924186
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
CID 58713380
2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853612
[4-(2-hydroxyethyl)phenyl]methyl-(2-phenylethyl)carbamic acid
CID 143540214

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid (CID 142803107) is 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid is CC/C(P)=C/NC=C(N)N(CCc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccccc1.
What is the InChIKey of 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PATCSVDCVNHCBK-FKWQGAQTSA-N. The full InChI is InChI=1S/C25H34N3O3P/c1-4-22(32)16-27-17-23(26)28(18-20-8-6-5-7-9-20)15-14-19-10-12-21(13-11-19)31-25(2,3)24(29)30/h5-13,16-17,27H,4,14-15,18,26,32H2,1-3H3,(H,29,30)/b22-16-,23-17?.
What are the key properties of 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 455.54 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-amino-2-[[(Z)-2-phosphanylbut-1-enyl]amino]ethenyl]-benzylamino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142803107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).