3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C18H28N2O4 — CID 176659751

IUPAC3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCc1ccc(C(C)(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C18H28N2O4/c1-11-8-9-12(10-13(11)19)18(5,6)14(15(21)22)20(7)16(23)24-17(2,3)4/h8-10,14H,19H2,1-7H3,(H,21,22)
InChIKeyWVPIDJNJMJVIEG-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.17
Rot. Bonds4

About 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 176659751) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID176659751
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCc1ccc(C(C)(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C18H28N2O4/c1-11-8-9-12(10-13(11)19)18(5,6)14(15(21)22)20(7)16(23)24-17(2,3)4/h8-10,14H,19H2,1-7H3,(H,21,22)
InChIKeyWVPIDJNJMJVIEG-UHFFFAOYSA-N
XLogP3.17
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
(2S)-3-(2-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid;(2S)-3-(4-methoxyphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 158073072
tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate
CID 70125787
(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 10922862
4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid
CID 175009272
methyl (2S)-3-(4-isocyanophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 123401261
tert-butyl N-(1-hydroxy-2,2-diphenylpropyl)-N-methylcarbamate
CID 67725390
5-tert-butyl-2-methylaniline
CID 13089979
methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate
CID 23125474
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
tert-butyl N-[(Z)-1-(dimethylamino)-3-(2,5-dimethylphenyl)-3-oxoprop-1-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58063239

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 176659751) is 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is Cc1ccc(C(C)(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is WVPIDJNJMJVIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-11-8-9-12(10-13(11)19)18(5,6)14(15(21)22)20(7)16(23)24-17(2,3)4/h8-10,14H,19H2,1-7H3,(H,21,22).
What are the key properties of 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 336.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 176659751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).