[1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid

C20H24N2O4 — CID 126527100

IUPAC[1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid
SMILESCOC(=O)CC(Cc1ccccc1)C(NC(=O)O)c1cc(N)ccc1C
InChIInChI=1S/C20H24N2O4/c1-13-8-9-16(21)12-17(13)19(22-20(24)25)15(11-18(23)26-2)10-14-6-4-3-5-7-14/h3-9,12,15,19,22H,10-11,21H2,1-2H3,(H,24,25)
InChIKeyNHTYUPMWKQPHQQ-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.31
Rot. Bonds7

About [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid

[1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid (PubChem CID 126527100) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Name[1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid
PubChem CID126527100
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid
SMILESCOC(=O)CC(Cc1ccccc1)C(NC(=O)O)c1cc(N)ccc1C
InChIInChI=1S/C20H24N2O4/c1-13-8-9-16(21)12-17(13)19(22-20(24)25)15(11-18(23)26-2)10-14-6-4-3-5-7-14/h3-9,12,15,19,22H,10-11,21H2,1-2H3,(H,24,25)
InChIKeyNHTYUPMWKQPHQQ-UHFFFAOYSA-N
XLogP3.31
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-amino-2-methylphenyl)butanoate
CID 84675386
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl 3-(4-amino-2-methylphenyl)-3-(ethylamino)propanoate
CID 118284140
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863792
trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate
CID 101233884
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844

Frequently Asked Questions

What is the IUPAC name of [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid?
The IUPAC name of [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid (CID 126527100) is [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid.
What is the SMILES notation for [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid?
The canonical SMILES for [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid is COC(=O)CC(Cc1ccccc1)C(NC(=O)O)c1cc(N)ccc1C.
What is the InChIKey of [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid?
The InChIKey is NHTYUPMWKQPHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-8-9-16(21)12-17(13)19(22-20(24)25)15(11-18(23)26-2)10-14-6-4-3-5-7-14/h3-9,12,15,19,22H,10-11,21H2,1-2H3,(H,24,25).
What are the key properties of [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid?
[1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid has a molecular weight of 356.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-amino-2-methylphenyl)-2-benzyl-4-methoxy-4-oxobutyl]carbamic acid is sourced from PubChem (CID 126527100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).