(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid

C19H22Cl2N2O5 — CID 58633033

About (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 58633033) has the molecular formula C19H22Cl2N2O5 and a molecular weight of 429.30 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
• PubChem CID: 58633033
• Molecular Formula: C19H22Cl2N2O5
• Molecular Weight: 429.30 g/mol
• Exact Mass: 428.09
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](N[C@@H](Cc1nc(Cc2cc(Cl)cc(Cl)c2)co1)C(=O)O)C(=O)O
• InChI: InChI=1S/C19H22Cl2N2O5/c1-10(2)3-15(18(24)25)23-16(19(26)27)8-17-22-14(9-28-17)6-11-4-12(20)7-13(21)5-11/h4-5,7,9-10,15-16,23H,3,6,8H2,1-2H3,(H,24,25)(H,26,27)/t15-,16-/m0/s1
• InChIKey: HNVOZIZTCKUQFE-HOTGVXAUSA-N
• XLogP: 3.66
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.30
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid (CID 58633033) is (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1nc(Cc2cc(Cl)cc(Cl)c2)co1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?

The InChIKey is HNVOZIZTCKUQFE-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H22Cl2N2O5/c1-10(2)3-15(18(24)25)23-16(19(26)27)8-17-22-14(9-28-17)6-11-4-12(20)7-13(21)5-11/h4-5,7,9-10,15-16,23H,3,6,8H2,1-2H3,(H,24,25)(H,26,27)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 429.30 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58633033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).