2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid

C27H32N2O3 — CID 67287623

IUPAC2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid
SMILESCC(NCCCc1ccc(C(C)(C)C(=O)NCC(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C27H32N2O3/c1-19(23-12-6-10-21-9-4-5-11-24(21)23)28-17-7-8-20-13-15-22(16-14-20)27(2,3)26(32)29-18-25(30)31/h4-6,9-16,19,28H,7-8,17-18H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyXNQJFQGUQAXRPH-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.60
Rot. Bonds10

About 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid

2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid (PubChem CID 67287623) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid
PubChem CID67287623
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid
SMILESCC(NCCCc1ccc(C(C)(C)C(=O)NCC(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C27H32N2O3/c1-19(23-12-6-10-21-9-4-5-11-24(21)23)28-17-7-8-20-13-15-22(16-14-20)27(2,3)26(32)29-18-25(30)31/h4-6,9-16,19,28H,7-8,17-18H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyXNQJFQGUQAXRPH-UHFFFAOYSA-N
XLogP4.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-naphthalen-1-ylethyl)-3-phenylpropan-1-amine;hydrochloride
CID 175678820
2-[[(1S)-1-naphthalen-1-ylethyl]amino]-N-(3-phenylpropyl)acetamide
CID 9397422
3-[3-(fluoromethyl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine
CID 71020754
3-[[(1S)-1-naphthalen-1-ylethyl]amino]propan-1-ol
CID 28714573
2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid
CID 67287923
N-tert-butyl-2-(1-naphthalen-1-ylethylamino)acetamide
CID 78913257
3-chloro-N-(1-naphthalen-1-ylethyl)propan-1-amine
CID 175208166
N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
CID 46241260
N-[(4-chlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396902
N-[(4-methylphenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59516678
[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid
CID 87552764
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 8695568

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid (CID 67287623) is 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid is CC(NCCCc1ccc(C(C)(C)C(=O)NCC(=O)O)cc1)c1cccc2ccccc12.
What is the InChIKey of 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid?
The InChIKey is XNQJFQGUQAXRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-19(23-12-6-10-21-9-4-5-11-24(21)23)28-17-7-8-20-13-15-22(16-14-20)27(2,3)26(32)29-18-25(30)31/h4-6,9-16,19,28H,7-8,17-18H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid?
2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid has a molecular weight of 432.56 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-[4-[3-(1-naphthalen-1-ylethylamino)propyl]phenyl]propanoyl]amino]acetic acid is sourced from PubChem (CID 67287623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).