[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid

C23H28N2O5 — CID 118235193

IUPAC[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid
SMILESCC(CNC(=O)O)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C23H28N2O5/c1-17(16-24-23(28)29)22(27)30-25-21(26)15-20-13-11-19(12-14-20)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-14,17,24H,5-6,9-10,15-16H2,1H3,(H,25,26)(H,28,29)
InChIKeyWNUZTJFXLFSWIB-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.27
Rot. Bonds10

About [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid

[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid (PubChem CID 118235193) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid
PubChem CID118235193
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid
SMILESCC(CNC(=O)O)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C23H28N2O5/c1-17(16-24-23(28)29)22(27)30-25-21(26)15-20-13-11-19(12-14-20)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-14,17,24H,5-6,9-10,15-16H2,1H3,(H,25,26)(H,28,29)
InChIKeyWNUZTJFXLFSWIB-UHFFFAOYSA-N
XLogP3.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
CID 143492703
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate
CID 59745033
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate
CID 129062461
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
CID 118235121
methane;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6-amino-5-oxoheptanoate
CID 158279247
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-aminobutanoate;hydrochloride
CID 118235169
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate
CID 129081867
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 6-aminohexanoate
CID 118235237
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
3-[[2-(4-butylphenyl)acetyl]amino]-2-methylpropanoic acid
CID 62674607
1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate
CID 174491900

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid?
The IUPAC name of [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid (CID 118235193) is [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid.
What is the SMILES notation for [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid?
The canonical SMILES for [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid is CC(CNC(=O)O)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid?
The InChIKey is WNUZTJFXLFSWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-17(16-24-23(28)29)22(27)30-25-21(26)15-20-13-11-19(12-14-20)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-14,17,24H,5-6,9-10,15-16H2,1H3,(H,25,26)(H,28,29).
What are the key properties of [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid?
[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid has a molecular weight of 412.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid is sourced from PubChem (CID 118235193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).