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

C31H32N2O3 — CID 101057612

IUPAC(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid
SMILESCC(C)NC(=O)C(c1cccc2ccccc12)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H32N2O3/c1-22(2)32-30(34)29(27-19-11-17-25-16-9-10-18-26(25)27)33(21-24-14-7-4-8-15-24)28(31(35)36)20-23-12-5-3-6-13-23/h3-19,22,28-29H,20-21H2,1-2H3,(H,32,34)(H,35,36)/t28-,29?/m0/s1
InChIKeyOFUUBMXEXZUCFC-XLTVJXRZSA-N
MW480.61 g/mol
LogP5.60
Rot. Bonds10

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

(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid (PubChem CID 101057612) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid
PubChem CID101057612
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid
SMILESCC(C)NC(=O)C(c1cccc2ccccc12)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H32N2O3/c1-22(2)32-30(34)29(27-19-11-17-25-16-9-10-18-26(25)27)33(21-24-14-7-4-8-15-24)28(31(35)36)20-23-12-5-3-6-13-23/h3-19,22,28-29H,20-21H2,1-2H3,(H,32,34)(H,35,36)/t28-,29?/m0/s1
InChIKeyOFUUBMXEXZUCFC-XLTVJXRZSA-N
XLogP5.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid (CID 101057612) is (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid is CC(C)NC(=O)C(c1cccc2ccccc12)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid?
The InChIKey is OFUUBMXEXZUCFC-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-22(2)32-30(34)29(27-19-11-17-25-16-9-10-18-26(25)27)33(21-24-14-7-4-8-15-24)28(31(35)36)20-23-12-5-3-6-13-23/h3-19,22,28-29H,20-21H2,1-2H3,(H,32,34)(H,35,36)/t28-,29?/m0/s1.
What are the key properties of (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid?
(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid has a molecular weight of 480.61 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 101057612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).