4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid

C19H24NO6P — CID 160796333

IUPAC4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid
SMILESCC(=O)NCCCC(=O)O.COc1ccc(P(=O)(O)c2ccccc2)cc1
InChIInChI=1S/C13H13O3P.C6H11NO3/c1-16-11-7-9-13(10-8-11)17(14,15)12-5-3-2-4-6-12;1-5(8)7-4-2-3-6(9)10/h2-10H,1H3,(H,14,15);2-4H2,1H3,(H,7,8)(H,9,10)
InChIKeySCMLEKOZZFXQQJ-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.90
Rot. Bonds7

About 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid

4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid (PubChem CID 160796333) has the molecular formula C19H24NO6P and a molecular weight of 393.38 g/mol. Its IUPAC name is 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid.

Molecular Properties

Compound Name4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid
PubChem CID160796333
Molecular FormulaC19H24NO6P
Molecular Weight393.38 g/mol
Exact Mass393.13
IUPAC Name4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid
SMILESCC(=O)NCCCC(=O)O.COc1ccc(P(=O)(O)c2ccccc2)cc1
InChIInChI=1S/C13H13O3P.C6H11NO3/c1-16-11-7-9-13(10-8-11)17(14,15)12-5-3-2-4-6-12;1-5(8)7-4-2-3-6(9)10/h2-10H,1H3,(H,14,15);2-4H2,1H3,(H,7,8)(H,9,10)
InChIKeySCMLEKOZZFXQQJ-UHFFFAOYSA-N
XLogP1.90
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(4-methoxybenzoyl)amino]-2-phenylacetyl]amino]butanoic acid
CID 119170708
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623
N-[3-(4-methoxyphenoxy)propyl]acetamide
CID 60578635
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511
4-[(2-amino-4-methoxybenzoyl)amino]butanoic acid
CID 80504243
4-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 72910598
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
N-(4-acetamidobutyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 110609779
5-[(4-methoxy-2-methylbenzoyl)amino]pentanoic acid
CID 119234134
6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid
CID 5303098
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834503

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid?
The IUPAC name of 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid (CID 160796333) is 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid.
What is the SMILES notation for 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid?
The canonical SMILES for 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid is CC(=O)NCCCC(=O)O.COc1ccc(P(=O)(O)c2ccccc2)cc1.
What is the InChIKey of 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid?
The InChIKey is SCMLEKOZZFXQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O3P.C6H11NO3/c1-16-11-7-9-13(10-8-11)17(14,15)12-5-3-2-4-6-12;1-5(8)7-4-2-3-6(9)10/h2-10H,1H3,(H,14,15);2-4H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid?
4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid has a molecular weight of 393.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobutanoic acid;(4-methoxyphenyl)-phenylphosphinic acid is sourced from PubChem (CID 160796333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).