(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid

C32H34N2O3 — CID 11225670

IUPAC(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid
SMILESCC(C)NC(=O)C(c1cccc2ccccc12)N(CCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H34N2O3/c1-23(2)33-31(35)30(28-19-11-17-26-16-9-10-18-27(26)28)34(21-20-24-12-5-3-6-13-24)29(32(36)37)22-25-14-7-4-8-15-25/h3-19,23,29-30H,20-22H2,1-2H3,(H,33,35)(H,36,37)/t29-,30?/m0/s1
InChIKeyKRQGBDTVANXOLT-UFXYQILXSA-N
MW494.64 g/mol
LogP5.65
Rot. Bonds11

About (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid

(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid (PubChem CID 11225670) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid
PubChem CID11225670
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid
SMILESCC(C)NC(=O)C(c1cccc2ccccc12)N(CCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H34N2O3/c1-23(2)33-31(35)30(28-19-11-17-26-16-9-10-18-27(26)28)34(21-20-24-12-5-3-6-13-24)29(32(36)37)22-25-14-7-4-8-15-25/h3-19,23,29-30H,20-22H2,1-2H3,(H,33,35)(H,36,37)/t29-,30?/m0/s1
InChIKeyKRQGBDTVANXOLT-UFXYQILXSA-N
XLogP5.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid (CID 11225670) is (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid is CC(C)NC(=O)C(c1cccc2ccccc12)N(CCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid?
The InChIKey is KRQGBDTVANXOLT-UFXYQILXSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-23(2)33-31(35)30(28-19-11-17-26-16-9-10-18-27(26)28)34(21-20-24-12-5-3-6-13-24)29(32(36)37)22-25-14-7-4-8-15-25/h3-19,23,29-30H,20-22H2,1-2H3,(H,33,35)(H,36,37)/t29-,30?/m0/s1.
What are the key properties of (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid?
(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid has a molecular weight of 494.64 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11225670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).