propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid

C30H50N3O9P — CID 144610348

IUPACpropan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid
SMILESCCCC(CCC)C(=O)O.COC(COP(NCC(=O)OC(C)C)Oc1ccccc1)CC(C)N(C)/C=C\C(=O)NC=O
InChIInChI=1S/C22H34N3O7P.C8H16O2/c1-17(2)31-22(28)14-24-33(32-19-9-7-6-8-10-19)30-15-20(29-5)13-18(3)25(4)12-11-21(27)23-16-26;1-3-5-7(6-4-2)8(9)10/h6-12,16-18,20,24H,13-15H2,1-5H3,(H,23,26,27);7H,3-6H2,1-2H3,(H,9,10)/b12-11-;
InChIKeyDGXFQXCNEQXIFR-AFEZEDKISA-N
MW627.72 g/mol
LogP4.65
Rot. Bonds21

About propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid

propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid (PubChem CID 144610348) has the molecular formula C30H50N3O9P and a molecular weight of 627.72 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid.

Molecular Properties

Compound Namepropan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid
PubChem CID144610348
Molecular FormulaC30H50N3O9P
Molecular Weight627.72 g/mol
Exact Mass627.33
IUPAC Namepropan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid
SMILESCCCC(CCC)C(=O)O.COC(COP(NCC(=O)OC(C)C)Oc1ccccc1)CC(C)N(C)/C=C\C(=O)NC=O
InChIInChI=1S/C22H34N3O7P.C8H16O2/c1-17(2)31-22(28)14-24-33(32-19-9-7-6-8-10-19)30-15-20(29-5)13-18(3)25(4)12-11-21(27)23-16-26;1-3-5-7(6-4-2)8(9)10/h6-12,16-18,20,24H,13-15H2,1-5H3,(H,23,26,27);7H,3-6H2,1-2H3,(H,9,10)/b12-11-;
InChIKeyDGXFQXCNEQXIFR-AFEZEDKISA-N
XLogP4.65
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
CID 172580460
1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate
CID 130280986
propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 174078807
propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate
CID 144948883
propan-2-yl 2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphanyl]amino]acetate
CID 126608620
pentan-2-yl 2-[[(3-cyclopropylphenoxy)-methoxyphosphanyl]amino]acetate
CID 146264889
ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate
CID 156835184
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 144900507
propan-2-yl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 142505333
methyl 2-(phenoxymethyl)pentanoate
CID 117242093
[(Z)-2-hydroxy-4-oxo-4-propan-2-yloxybut-1-enyl]-triphenylphosphanium
CID 10644910
ethane;propan-2-yl 2-[[methoxy(phenoxy)phosphoryl]amino]acetate
CID 162736864

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid?
The IUPAC name of propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid (CID 144610348) is propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid.
What is the SMILES notation for propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid?
The canonical SMILES for propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid is CCCC(CCC)C(=O)O.COC(COP(NCC(=O)OC(C)C)Oc1ccccc1)CC(C)N(C)/C=C\C(=O)NC=O.
What is the InChIKey of propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid?
The InChIKey is DGXFQXCNEQXIFR-AFEZEDKISA-N. The full InChI is InChI=1S/C22H34N3O7P.C8H16O2/c1-17(2)31-22(28)14-24-33(32-19-9-7-6-8-10-19)30-15-20(29-5)13-18(3)25(4)12-11-21(27)23-16-26;1-3-5-7(6-4-2)8(9)10/h6-12,16-18,20,24H,13-15H2,1-5H3,(H,23,26,27);7H,3-6H2,1-2H3,(H,9,10)/b12-11-;.
What are the key properties of propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid?
propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid has a molecular weight of 627.72 g/mol, XLogP of 4.65, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate;2-propylpentanoic acid is sourced from PubChem (CID 144610348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).