3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid

C15H23NO3 — CID 103242905

IUPAC3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid
SMILESCc1ccc(OCC(C)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-10(2)14(15(17)18)16-12(4)9-19-13-7-5-11(3)6-8-13/h5-8,10,12,14,16H,9H2,1-4H3,(H,17,18)
InChIKeyBDZDBZKHUHNNNS-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.46
Rot. Bonds7

About 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid

3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid (PubChem CID 103242905) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid
PubChem CID103242905
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid
SMILESCc1ccc(OCC(C)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-10(2)14(15(17)18)16-12(4)9-19-13-7-5-11(3)6-8-13/h5-8,10,12,14,16H,9H2,1-4H3,(H,17,18)
InChIKeyBDZDBZKHUHNNNS-UHFFFAOYSA-N
XLogP2.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methylphenoxy)propan-2-ylamino]-N-propan-2-ylpropanamide
CID 61168701
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
5-methyl-N-[1-(4-methylphenoxy)propan-2-yl]hexan-2-amine
CID 63452663
2,2-dimethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]propanamide
CID 52773928
2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid
CID 103242898
2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid
CID 79623844
N-(3-methylbutan-2-yl)-2-[1-(4-methylphenoxy)propan-2-ylamino]acetamide
CID 61489179
2-chloro-3-(4-methylphenoxy)propanoic acid
CID 22378514
4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid
CID 117242212
[(2S)-1-(4-hydroxyphenoxy)propan-2-yl]carbamic acid
CID 90097336
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
2-amino-3,3,3-trifluoro-2-methyl-N-[1-(4-methylphenoxy)propan-2-yl]propanamide
CID 79793690

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid (CID 103242905) is 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid is Cc1ccc(OCC(C)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid?
The InChIKey is BDZDBZKHUHNNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)14(15(17)18)16-12(4)9-19-13-7-5-11(3)6-8-13/h5-8,10,12,14,16H,9H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid?
3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid is sourced from PubChem (CID 103242905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).