2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid

C18H21NO4 — CID 22144227

IUPAC2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(C(=O)O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H21NO4/c1-11(2)9-15(17(20)21)19-16(18(22)23)14-8-7-12-5-3-4-6-13(12)10-14/h3-8,10-11,15-16,19H,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyIQIJSDVGZBTXNU-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.05
Rot. Bonds7

About 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid

2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid (PubChem CID 22144227) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid
PubChem CID22144227
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(C(=O)O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H21NO4/c1-11(2)9-15(17(20)21)19-16(18(22)23)14-8-7-12-5-3-4-6-13(12)10-14/h3-8,10-11,15-16,19H,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyIQIJSDVGZBTXNU-UHFFFAOYSA-N
XLogP3.05
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-naphthalen-2-ylpentanoic acid
CID 54477032
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
2-naphthalen-2-yl-2-(propylamino)acetic acid
CID 43754123
(2S)-4-methyl-2-[2-(naphthalene-2-carbonyl)hydrazinyl]pentanoic acid
CID 142659232
2-(butanoylamino)-2-naphthalen-2-ylacetic acid
CID 120543507
2-naphthalen-2-yl-2-[(2-propan-2-ylsulfonylacetyl)amino]acetic acid
CID 120543546
3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 62717256
2-naphthalen-2-yl-2-(pentanoylamino)acetic acid
CID 120543531
4-methyl-N-(1-naphthalen-2-ylethyl)pentan-2-amine
CID 43371937
(2S)-2,4-dimethyl-N-naphthalen-2-ylpentanamide
CID 58642005
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409

Frequently Asked Questions

What is the IUPAC name of 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid (CID 22144227) is 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(C(=O)O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid?
The InChIKey is IQIJSDVGZBTXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11(2)9-15(17(20)21)19-16(18(22)23)14-8-7-12-5-3-4-6-13(12)10-14/h3-8,10-11,15-16,19H,9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid?
2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22144227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).