2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid

C28H27NO3 — CID 67597873

IUPAC2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C28H27NO3/c1-19(28(31)32)29(2)27(30)24(17-22-13-7-11-20-9-3-5-15-25(20)22)18-23-14-8-12-21-10-4-6-16-26(21)23/h3-16,19,24H,17-18H2,1-2H3,(H,31,32)
InChIKeyGAYOJQJCVQTSGF-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.33
Rot. Bonds7

About 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid

2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid (PubChem CID 67597873) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid
PubChem CID67597873
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C28H27NO3/c1-19(28(31)32)29(2)27(30)24(17-22-13-7-11-20-9-3-5-15-25(20)22)18-23-14-8-12-21-10-4-6-16-26(21)23/h3-16,19,24H,17-18H2,1-2H3,(H,31,32)
InChIKeyGAYOJQJCVQTSGF-UHFFFAOYSA-N
XLogP5.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
(2R)-2-[methyl(naphthalen-1-ylmethyl)amino]propanoic acid
CID 94522375
2-[methyl(3-naphthalen-1-ylpropyl)amino]propanoic acid;hydrochloride
CID 119913312
2-(2-methylpropoxy)-3-naphthalen-1-ylpropanoic acid
CID 133245285
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
2-methyl-3-[methyl(2-naphthalen-1-ylethyl)amino]-3-oxopropanoic acid
CID 122099616
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-[amino(naphthalen-1-yl)amino]propanoic acid
CID 68905230
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
propan-2-yl (2R)-2-benzyl-3-naphthalen-1-ylpropanoate
CID 24773275
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
CID 29061426

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid (CID 67597873) is 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.
What is the InChIKey of 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid?
The InChIKey is GAYOJQJCVQTSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-19(28(31)32)29(2)27(30)24(17-22-13-7-11-20-9-3-5-15-25(20)22)18-23-14-8-12-21-10-4-6-16-26(21)23/h3-16,19,24H,17-18H2,1-2H3,(H,31,32).
What are the key properties of 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid?
2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 67597873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).