[3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium

C20H39N3O5P+ — CID 91068519

IUPAC[3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
SMILESCC(C)[C@@H](N)C(=O)N[C@@H](C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1)C(C)C
InChIInChI=1S/C20H38N3O5P/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/h13-15,17-18,27-28H,5-12,21H2,1-4H3,(H-,22,23,25,26)/p+1/t17-,18-/m1/s1
InChIKeyVCAIYVBUDBNFGX-QZTJIDSGSA-O
MW432.52 g/mol
LogP1.21
Rot. Bonds11

About [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium

[3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (PubChem CID 91068519) has the molecular formula C20H39N3O5P+ and a molecular weight of 432.52 g/mol. Its IUPAC name is [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.

Molecular Properties

Compound Name[3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
PubChem CID91068519
Molecular FormulaC20H39N3O5P+
Molecular Weight432.52 g/mol
Exact Mass432.26
IUPAC Name[3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
SMILESCC(C)[C@@H](N)C(=O)N[C@@H](C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1)C(C)C
InChIInChI=1S/C20H38N3O5P/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/h13-15,17-18,27-28H,5-12,21H2,1-4H3,(H-,22,23,25,26)/p+1/t17-,18-/m1/s1
InChIKeyVCAIYVBUDBNFGX-QZTJIDSGSA-O
XLogP1.21
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
The IUPAC name of [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (CID 91068519) is [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.
What is the SMILES notation for [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
The canonical SMILES for [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1)C(C)C.
What is the InChIKey of [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
The InChIKey is VCAIYVBUDBNFGX-QZTJIDSGSA-O. The full InChI is InChI=1S/C20H38N3O5P/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/h13-15,17-18,27-28H,5-12,21H2,1-4H3,(H-,22,23,25,26)/p+1/t17-,18-/m1/s1.
What are the key properties of [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
[3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium has a molecular weight of 432.52 g/mol, XLogP of 1.21, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is sourced from PubChem (CID 91068519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).