5-amino-2-(3-methylphenoxy)pentanoic acid

C12H17NO3 — CID 112514325

IUPAC5-amino-2-(3-methylphenoxy)pentanoic acid
SMILESCc1cccc(OC(CCCN)C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-9-4-2-5-10(8-9)16-11(12(14)15)6-3-7-13/h2,4-5,8,11H,3,6-7,13H2,1H3,(H,14,15)
InChIKeyPZTHBMMSXJKWAP-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.57
Rot. Bonds6

About 5-amino-2-(3-methylphenoxy)pentanoic acid

5-amino-2-(3-methylphenoxy)pentanoic acid (PubChem CID 112514325) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 5-amino-2-(3-methylphenoxy)pentanoic acid.

Molecular Properties

Compound Name5-amino-2-(3-methylphenoxy)pentanoic acid
PubChem CID112514325
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name5-amino-2-(3-methylphenoxy)pentanoic acid
SMILESCc1cccc(OC(CCCN)C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-9-4-2-5-10(8-9)16-11(12(14)15)6-3-7-13/h2,4-5,8,11H,3,6-7,13H2,1H3,(H,14,15)
InChIKeyPZTHBMMSXJKWAP-UHFFFAOYSA-N
XLogP1.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-methylphenoxy)butanedioic acid
CID 141249826
2-(3-methylphenoxy)butanoic acid
CID 4778922
4-(methylamino)-2-(3-methylphenoxy)butanoic acid
CID 112517898
5-amino-2-naphthalen-2-yloxypentanoic acid
CID 112514781
(2R)-3-(3,5-dichlorophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100540560
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
(2R)-2-phenoxyhexanoic acid
CID 71401043
(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567
6-amino-2-(4-ethoxyphenoxy)hexanoic acid
CID 112745829
(3-methylphenyl) 3-aminopropanoate
CID 82111471
1-amino-3-(3-methylphenoxy)butan-2-one
CID 82401994
3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133245536

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methylphenoxy)pentanoic acid?
The IUPAC name of 5-amino-2-(3-methylphenoxy)pentanoic acid (CID 112514325) is 5-amino-2-(3-methylphenoxy)pentanoic acid.
What is the SMILES notation for 5-amino-2-(3-methylphenoxy)pentanoic acid?
The canonical SMILES for 5-amino-2-(3-methylphenoxy)pentanoic acid is Cc1cccc(OC(CCCN)C(=O)O)c1.
What is the InChIKey of 5-amino-2-(3-methylphenoxy)pentanoic acid?
The InChIKey is PZTHBMMSXJKWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-4-2-5-10(8-9)16-11(12(14)15)6-3-7-13/h2,4-5,8,11H,3,6-7,13H2,1H3,(H,14,15).
What are the key properties of 5-amino-2-(3-methylphenoxy)pentanoic acid?
5-amino-2-(3-methylphenoxy)pentanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methylphenoxy)pentanoic acid is sourced from PubChem (CID 112514325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).