2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid

C15H21NO5 — CID 102535707

IUPAC2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(OCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H21NO5/c1-10(2)7-13(15(19)20)16-8-11-3-5-12(6-4-11)21-9-14(17)18/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPXGJCSSGYWXGQH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.74
Rot. Bonds9

About 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid

2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 102535707) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid
PubChem CID102535707
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(OCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H21NO5/c1-10(2)7-13(15(19)20)16-8-11-3-5-12(6-4-11)21-9-14(17)18/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPXGJCSSGYWXGQH-UHFFFAOYSA-N
XLogP1.74
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 122044121
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528375
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
CID 17211434
(2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid
CID 122037087
2-[[4-(cyanomethoxy)phenyl]methylamino]-N,4-dimethylpentanamide
CID 43792120
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
(2S)-4-methyl-2-[[6-(N-methylanilino)-3-pyridinyl]methylamino]pentanoic acid
CID 122037106
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
CID 10236117
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid (CID 102535707) is 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1ccc(OCC(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is PXGJCSSGYWXGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10(2)7-13(15(19)20)16-8-11-3-5-12(6-4-11)21-9-14(17)18/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid?
2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 102535707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).