[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C18H23ClN4O4 — CID 8607429

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8607429) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

• Compound Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
• PubChem CID: 8607429
• Molecular Formula: C18H23ClN4O4
• Molecular Weight: 394.86 g/mol
• Exact Mass: 394.14
• IUPAC Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
• SMILES: CC(C)[C@](C)(C#N)NC(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C18H23ClN4O4/c1-11(2)18(3,10-20)23-15(24)9-27-16(25)8-14(22-17(21)26)12-4-6-13(19)7-5-12/h4-7,11,14H,8-9H2,1-3H3,(H,23,24)(H3,21,22,26)/t14-,18+/m1/s1
• InChIKey: XKBIZSLOBVTRGM-KDOFPFPSSA-N
• XLogP: 2.04
• TPSA: 134.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.86
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8607429) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1.

What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

The InChIKey is XKBIZSLOBVTRGM-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H23ClN4O4/c1-11(2)18(3,10-20)23-15(24)9-27-16(25)8-14(22-17(21)26)12-4-6-13(19)7-5-12/h4-7,11,14H,8-9H2,1-3H3,(H,23,24)(H3,21,22,26)/t14-,18+/m1/s1.

What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 394.86 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8607429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).