ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate

C30H31NO2 — CID 46837972

IUPACethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1cccc2ccccc12)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C30H31NO2/c1-3-33-30(32)21-29(28-20-12-18-26-17-10-11-19-27(26)28)31(22-24-13-6-4-7-14-24)23(2)25-15-8-5-9-16-25/h4-20,23,29H,3,21-22H2,1-2H3/t23-,29+/m1/s1
InChIKeyNXQUNPJEMQQTPE-BTYSJIOQSA-N
MW437.58 g/mol
LogP7.10
Rot. Bonds9

About ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate (PubChem CID 46837972) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
PubChem CID46837972
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1cccc2ccccc12)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C30H31NO2/c1-3-33-30(32)21-29(28-20-12-18-26-17-10-11-19-27(26)28)31(22-24-13-6-4-7-14-24)23(2)25-15-8-5-9-16-25/h4-20,23,29H,3,21-22H2,1-2H3/t23-,29+/m1/s1
InChIKeyNXQUNPJEMQQTPE-BTYSJIOQSA-N
XLogP7.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 16-(dimethylamino)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 44338761
ethyl 2-(naphthalen-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70689937
Ethyl 5-[benzyl(naphthalen-2-ylmethyl)amino]pentanoate
CID 44473509
[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl acetate
CID 70692096
methyl 1-(naphthalen-1-ylmethyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 71508597
ethyl 1-(naphthalen-1-ylmethyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 71508598
methyl 1-benzyl-4-naphthalen-1-yl-4H-pyridine-3-carboxylate
CID 71508599
ethyl 1-benzyl-4-naphthalen-1-yl-4H-pyridine-3-carboxylate
CID 71508600
Ethyl 3-amino-3-(naphthalen-1-yl)propanoate
CID 593623
ethyl (2R,3R)-1-benzhydryl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101091293
ethyl (2R,3R)-1-benzhydryl-3-(2-methylphenyl)aziridine-2-carboxylate
CID 100978809
ethyl (2R,3R)-1-benzhydryl-3-naphthalen-2-ylaziridine-2-carboxylate
CID 100978810

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate?
The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate (CID 46837972) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate is CCOC(=O)C[C@@H](c1cccc2ccccc12)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate?
The InChIKey is NXQUNPJEMQQTPE-BTYSJIOQSA-N. The full InChI is InChI=1S/C30H31NO2/c1-3-33-30(32)21-29(28-20-12-18-26-17-10-11-19-27(26)28)31(22-24-13-6-4-7-14-24)23(2)25-15-8-5-9-16-25/h4-20,23,29H,3,21-22H2,1-2H3/t23-,29+/m1/s1.
What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate?
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate has a molecular weight of 437.58 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 46837972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).