(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate

C24H25NO3 — CID 10045010

IUPAC(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate
SMILESCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIInChI=1S/C24H25NO3/c1-16-11-17(2)13-19(12-16)15-28-24(27)23(25-18(3)26)14-21-9-6-8-20-7-4-5-10-22(20)21/h4-13,23H,14-15H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyJVGLPNAFXMQTND-QHCPKHFHSA-N
MW375.47 g/mol
LogP4.25
Rot. Bonds6

About (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate

(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate (PubChem CID 10045010) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate
PubChem CID10045010
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate
SMILESCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIInChI=1S/C24H25NO3/c1-16-11-17(2)13-19(12-16)15-28-24(27)23(25-18(3)26)14-21-9-6-8-20-7-4-5-10-22(20)21/h4-13,23H,14-15H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyJVGLPNAFXMQTND-QHCPKHFHSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 10314783
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8895454
(3R)-3-acetamido-4-naphthalen-1-ylbutanoic acid
CID 166000608
benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664270
2-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504316
sodium 2-(4-methylanilino)-3-naphthalen-1-ylpropanoate
CID 139753335
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
1-(3,5-dimethylphenyl)-2-naphthalen-1-ylethanamine
CID 63527361
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
amino 2-methyl-3-naphthalen-1-ylpropanoate
CID 174381788
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate?
The IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate (CID 10045010) is (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate is CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1cc(C)cc(C)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate?
The InChIKey is JVGLPNAFXMQTND-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25NO3/c1-16-11-17(2)13-19(12-16)15-28-24(27)23(25-18(3)26)14-21-9-6-8-20-7-4-5-10-22(20)21/h4-13,23H,14-15H2,1-3H3,(H,25,26)/t23-/m0/s1.
What are the key properties of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate?
(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate has a molecular weight of 375.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 10045010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).