[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

C20H40N3O5P — CID 11502956

About [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (PubChem CID 11502956) has the molecular formula C20H40N3O5P and a molecular weight of 433.53 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
• PubChem CID: 11502956
• Molecular Formula: C20H40N3O5P
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.27
• IUPAC Name: [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(C)C
• InChI: InChI=1S/C20H40N3O5P/c1-13(2)17(21)19(25)23-18(14(3)4)20(26)22-10-16(24)12-29(27,28)11-15-8-6-5-7-9-15/h13-18,24H,5-12,21H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17+,18-/m1/s1
• InChIKey: CGMMPVDJHFRTQA-FGTMMUONSA-N
• XLogP: 1.44
• TPSA: 141.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

The IUPAC name of [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (CID 11502956) is [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

What is the SMILES notation for [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

The canonical SMILES for [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is CC(C)[C@H](N)C(=O)N[C@@H](C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(C)C.

What is the InChIKey of [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

The InChIKey is CGMMPVDJHFRTQA-FGTMMUONSA-N. The full InChI is InChI=1S/C20H40N3O5P/c1-13(2)17(21)19(25)23-18(14(3)4)20(26)22-10-16(24)12-29(27,28)11-15-8-6-5-7-9-15/h13-18,24H,5-12,21H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17+,18-/m1/s1.

What are the key properties of [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid has a molecular weight of 433.53 g/mol, XLogP of 1.44, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is sourced from PubChem (CID 11502956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).