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

C24H39N3O5P+ — CID 91044412

IUPAC[3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
SMILESCC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1
InChIInChI=1S/C24H38N3O5P/c1-17(2)22(27-23(29)21(25)13-18-9-5-3-6-10-18)24(30)26-14-20(28)16-33(31,32)15-19-11-7-4-8-12-19/h3,5-6,9-10,17,19,21-22,31-32H,4,7-8,11-16,25H2,1-2H3,(H-,26,27,29,30)/p+1/t21-,22+/m0/s1
InChIKeyGCIBHDJPGDONIW-FCHUYYIVSA-O
MW480.57 g/mol
LogP1.79
Rot. Bonds12

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

[3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (PubChem CID 91044412) has the molecular formula C24H39N3O5P+ and a molecular weight of 480.57 g/mol. Its IUPAC name is [3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.

Molecular Properties

Compound Name[3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
PubChem CID91044412
Molecular FormulaC24H39N3O5P+
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name[3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
SMILESCC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1
InChIInChI=1S/C24H38N3O5P/c1-17(2)22(27-23(29)21(25)13-18-9-5-3-6-10-18)24(30)26-14-20(28)16-33(31,32)15-19-11-7-4-8-12-19/h3,5-6,9-10,17,19,21-22,31-32H,4,7-8,11-16,25H2,1-2H3,(H-,26,27,29,30)/p+1/t21-,22+/m0/s1
InChIKeyGCIBHDJPGDONIW-FCHUYYIVSA-O
XLogP1.79
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91517842
[3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91068519
[3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 90759191
[3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91577994
(2S)-2-amino-N-(2-cyclohexylethyl)-3-phenylpropanamide
CID 61178134
(2S)-2-amino-N-(2-cyclopentylethyl)-3-phenylpropanamide;hydrochloride
CID 119289813
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
(2S)-2-amino-N-(1-cyclopropylpropan-2-yl)-3-phenylpropanamide
CID 78955758
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
The IUPAC name of [3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (CID 91044412) is [3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.
What is the SMILES notation for [3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
The canonical SMILES for [3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is CC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1.
What is the InChIKey of [3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
The InChIKey is GCIBHDJPGDONIW-FCHUYYIVSA-O. The full InChI is InChI=1S/C24H38N3O5P/c1-17(2)22(27-23(29)21(25)13-18-9-5-3-6-10-18)24(30)26-14-20(28)16-33(31,32)15-19-11-7-4-8-12-19/h3,5-6,9-10,17,19,21-22,31-32H,4,7-8,11-16,25H2,1-2H3,(H-,26,27,29,30)/p+1/t21-,22+/m0/s1.
What are the key properties of [3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?
[3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium has a molecular weight of 480.57 g/mol, XLogP of 1.79, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is sourced from PubChem (CID 91044412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).