3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid

C15H22N2O4 — CID 103017880

IUPAC3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid
SMILESCOC(C)(C)CC(=O)N(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C15H22N2O4/c1-15(2,21-3)10-13(18)17(9-8-14(19)20)12-7-5-4-6-11(12)16/h4-7H,8-10,16H2,1-3H3,(H,19,20)
InChIKeyBRLXHDGLVDEKMO-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.89
Rot. Bonds7

About 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid

3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid (PubChem CID 103017880) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid
PubChem CID103017880
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid
SMILESCOC(C)(C)CC(=O)N(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C15H22N2O4/c1-15(2,21-3)10-13(18)17(9-8-14(19)20)12-7-5-4-6-11(12)16/h4-7H,8-10,16H2,1-3H3,(H,19,20)
InChIKeyBRLXHDGLVDEKMO-UHFFFAOYSA-N
XLogP1.89
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.89
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

2-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)acetic acid
CID 103017877
3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 63118555
3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid
CID 114873529
3-[2-amino-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]anilino]propanoic acid
CID 115942878
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
N-(2-aminophenyl)-N-propylbutanamide
CID 63230657
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60831636
3-[2-amino-N-(1,2-oxazole-3-carbonyl)anilino]propanoic acid
CID 63118482
N-(2-aminophenyl)-N-(2-hydroxyethyl)propanamide
CID 43547811
N-(2-aminophenyl)-N-ethyl-2-methoxyacetamide
CID 62100815
3-[2-amino-N-(thiadiazole-5-carbonyl)anilino]propanoic acid
CID 65215877

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid?
The IUPAC name of 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid (CID 103017880) is 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid.
What is the SMILES notation for 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid?
The canonical SMILES for 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid is COC(C)(C)CC(=O)N(CCC(=O)O)c1ccccc1N.
What is the InChIKey of 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid?
The InChIKey is BRLXHDGLVDEKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,21-3)10-13(18)17(9-8-14(19)20)12-7-5-4-6-11(12)16/h4-7H,8-10,16H2,1-3H3,(H,19,20).
What are the key properties of 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid?
3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid is sourced from PubChem (CID 103017880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).