(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide

C27H31ClN2O2 — CID 100557658

About (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide (PubChem CID 100557658) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
• PubChem CID: 100557658
• Molecular Formula: C27H31ClN2O2
• Molecular Weight: 451.01 g/mol
• Exact Mass: 450.21
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12
• InChI: InChI=1S/C27H31ClN2O2/c1-4-19(2)29-27(32)20(3)30(18-23-11-6-8-15-25(23)28)26(31)17-16-22-13-9-12-21-10-5-7-14-24(21)22/h5-15,19-20H,4,16-18H2,1-3H3,(H,29,32)/t19-,20+/m1/s1
• InChIKey: NMPVIOZIZKUUBI-UXHICEINSA-N
• XLogP: 5.76
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.01
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide (CID 100557658) is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1cccc2ccccc12.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide?

The InChIKey is NMPVIOZIZKUUBI-UXHICEINSA-N. The full InChI is InChI=1S/C27H31ClN2O2/c1-4-19(2)29-27(32)20(3)30(18-23-11-6-8-15-25(23)28)26(31)17-16-22-13-9-12-21-10-5-7-14-24(21)22/h5-15,19-20H,4,16-18H2,1-3H3,(H,29,32)/t19-,20+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide has a molecular weight of 451.01 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide is sourced from PubChem (CID 100557658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).