acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate

C24H39N2O9P — CID 87516038

IUPACacetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate
SMILESCC(=O)O.CCOC(=O)CNC(=O)C(C(C)C)N(Cc1ccccc1)C(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C22H35N2O7P.C2H4O2/c1-6-29-20(26)14-23-22(27)21(17(4)5)24(15-18-12-10-9-11-13-18)19(25)16-32(28,30-7-2)31-8-3;1-2(3)4/h9-13,17,21H,6-8,14-16H2,1-5H3,(H,23,27);1H3,(H,3,4)
InChIKeyXFBPJFADUNIACQ-UHFFFAOYSA-N
MW530.56 g/mol
LogP3.08
Rot. Bonds14

About acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate

acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate (PubChem CID 87516038) has the molecular formula C24H39N2O9P and a molecular weight of 530.56 g/mol. Its IUPAC name is acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Nameacetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate
PubChem CID87516038
Molecular FormulaC24H39N2O9P
Molecular Weight530.56 g/mol
Exact Mass530.24
IUPAC Nameacetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate
SMILESCC(=O)O.CCOC(=O)CNC(=O)C(C(C)C)N(Cc1ccccc1)C(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C22H35N2O7P.C2H4O2/c1-6-29-20(26)14-23-22(27)21(17(4)5)24(15-18-12-10-9-11-13-18)19(25)16-32(28,30-7-2)31-8-3;1-2(3)4/h9-13,17,21H,6-8,14-16H2,1-5H3,(H,23,27);1H3,(H,3,4)
InChIKeyXFBPJFADUNIACQ-UHFFFAOYSA-N
XLogP3.08
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]amino]acetate
CID 10131750
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-N-tert-butyl-4-oxo-4-phenylbutanamide
CID 11168275
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580
ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
CID 13133641
ethyl 2-(dibenzylphosphinothioylamino)acetate
CID 13241842
(2S)-2-amino-N-(diethoxyphosphorylmethyl)-3-phenylpropanamide
CID 149250728
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884679
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
2-[benzyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(diethoxyphosphorylmethyl)-2-phenylacetamide
CID 23260314
N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
CID 2771455

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate?
The IUPAC name of acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate (CID 87516038) is acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate?
The canonical SMILES for acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate is CC(=O)O.CCOC(=O)CNC(=O)C(C(C)C)N(Cc1ccccc1)C(=O)CP(=O)(OCC)OCC.
What is the InChIKey of acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate?
The InChIKey is XFBPJFADUNIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N2O7P.C2H4O2/c1-6-29-20(26)14-23-22(27)21(17(4)5)24(15-18-12-10-9-11-13-18)19(25)16-32(28,30-7-2)31-8-3;1-2(3)4/h9-13,17,21H,6-8,14-16H2,1-5H3,(H,23,27);1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate?
acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 530.56 g/mol, XLogP of 3.08, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-[[2-[benzyl-(2-diethoxyphosphorylacetyl)amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 87516038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).