[6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid

C22H36N3O8P — CID 137379151

IUPAC[6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid
SMILESCCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)NC(CO)Cc1ccccc1)OCC
InChIInChI=1S/C22H36N3O8P/c1-3-32-34(31,33-4-2)16-20(27)23-13-9-8-12-19(25-22(29)30)21(28)24-18(15-26)14-17-10-6-5-7-11-17/h5-7,10-11,18-19,25-26H,3-4,8-9,12-16H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)
InChIKeyMRYNRRQCAQXJRO-UHFFFAOYSA-N
MW501.52 g/mol
LogP1.89
Rot. Bonds17

About [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid

[6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid (PubChem CID 137379151) has the molecular formula C22H36N3O8P and a molecular weight of 501.52 g/mol. Its IUPAC name is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid
PubChem CID137379151
Molecular FormulaC22H36N3O8P
Molecular Weight501.52 g/mol
Exact Mass501.22
IUPAC Name[6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid
SMILESCCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)NC(CO)Cc1ccccc1)OCC
InChIInChI=1S/C22H36N3O8P/c1-3-32-34(31,33-4-2)16-20(27)23-13-9-8-12-19(25-22(29)30)21(28)24-18(15-26)14-17-10-6-5-7-11-17/h5-7,10-11,18-19,25-26H,3-4,8-9,12-16H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)
InChIKeyMRYNRRQCAQXJRO-UHFFFAOYSA-N
XLogP1.89
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic 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

[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 137379127
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 137379087
benzyl N-[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 122695617
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 137379145
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(3-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl] carbamate
CID 137379100
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665779
1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 142665776
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665778
(2S)-2-amino-N-(diethoxyphosphorylmethyl)-3-phenylpropanamide
CID 149250728
(2R)-N-[(2S)-1-hydroxy-3-pyridin-4-ylpropan-2-yl]-2-[(2-phenylacetyl)amino]pentanamide
CID 100698551
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529580

Frequently Asked Questions

What is the IUPAC name of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid (CID 137379151) is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid is CCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)NC(CO)Cc1ccccc1)OCC.
What is the InChIKey of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid?
The InChIKey is MRYNRRQCAQXJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N3O8P/c1-3-32-34(31,33-4-2)16-20(27)23-13-9-8-12-19(25-22(29)30)21(28)24-18(15-26)14-17-10-6-5-7-11-17/h5-7,10-11,18-19,25-26H,3-4,8-9,12-16H2,1-2H3,(H,23,27)(H,24,28)(H,29,30).
What are the key properties of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid?
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid has a molecular weight of 501.52 g/mol, XLogP of 1.89, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 137379151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).