2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid

C19H23N2O6P — CID 88828280

IUPAC2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid
SMILESCCCC(NC(=O)NCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C19H23N2O6P/c1-2-9-17(21-19(24)20-14-18(22)23)28(25,26-15-10-5-3-6-11-15)27-16-12-7-4-8-13-16/h3-8,10-13,17H,2,9,14H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyZQTGZSYUTFGBRI-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.85
Rot. Bonds10

About 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid

2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid (PubChem CID 88828280) has the molecular formula C19H23N2O6P and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid
PubChem CID88828280
Molecular FormulaC19H23N2O6P
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid
SMILESCCCC(NC(=O)NCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C19H23N2O6P/c1-2-9-17(21-19(24)20-14-18(22)23)28(25,26-15-10-5-3-6-11-15)27-16-12-7-4-8-13-16/h3-8,10-13,17H,2,9,14H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyZQTGZSYUTFGBRI-UHFFFAOYSA-N
XLogP3.85
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid 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

benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide
CID 10993761
1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea
CID 15312766
1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide
CID 171988637
[1-(dimethylsulfamoylamino)butyl-phenoxyphosphoryl]oxybenzene
CID 21423552
ethyl 2-(1-dimethoxyphosphorylbutylcarbamoylamino)acetate
CID 174312194
2-(benzhydrylcarbamoylamino)acetic acid
CID 43445708
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
2-[[2-(1-phenylpropylcarbamoylamino)acetyl]amino]acetic acid
CID 62306268
2-[(2-ethylphenyl)methylcarbamoylamino]acetic acid
CID 64693284
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
(2S,3S)-2-amino-N-(1-diphenoxyphosphoryl-2-methylbutyl)-3-methylpentanamide
CID 10906158

Frequently Asked Questions

What is the IUPAC name of 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid?
The IUPAC name of 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid (CID 88828280) is 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid.
What is the SMILES notation for 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid?
The canonical SMILES for 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid is CCCC(NC(=O)NCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid?
The InChIKey is ZQTGZSYUTFGBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2O6P/c1-2-9-17(21-19(24)20-14-18(22)23)28(25,26-15-10-5-3-6-11-15)27-16-12-7-4-8-13-16/h3-8,10-13,17H,2,9,14H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid?
2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid has a molecular weight of 406.38 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid is sourced from PubChem (CID 88828280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).