[3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium

C27H29NO6P+ — CID 69296395

IUPAC[3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium
SMILESO=C(O)CCC(C(=O)O)C(C(c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)[P+](=O)O
InChIInChI=1S/C27H28NO6P/c29-24(30)17-16-23(27(31)32)26(35(33)34)25(22-14-8-3-9-15-22)28(18-20-10-4-1-5-11-20)19-21-12-6-2-7-13-21/h1-15,23,25-26H,16-19H2,(H2-,29,30,31,32,33,34)/p+1
InChIKeyTWAULNZTDNFUSS-UHFFFAOYSA-O
MW494.50 g/mol
LogP5.10
Rot. Bonds13

About [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium

[3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium (PubChem CID 69296395) has the molecular formula C27H29NO6P+ and a molecular weight of 494.50 g/mol. Its IUPAC name is [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium
PubChem CID69296395
Molecular FormulaC27H29NO6P+
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Name[3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium
SMILESO=C(O)CCC(C(=O)O)C(C(c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)[P+](=O)O
InChIInChI=1S/C27H28NO6P/c29-24(30)17-16-23(27(31)32)26(35(33)34)25(22-14-8-3-9-15-22)28(18-20-10-4-1-5-11-20)19-21-12-6-2-7-13-21/h1-15,23,25-26H,16-19H2,(H2-,29,30,31,32,33,34)/p+1
InChIKeyTWAULNZTDNFUSS-UHFFFAOYSA-O
XLogP5.10
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dicarboxy-1-(carboxyamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium
CID 69297065
(3,5-dicarboxy-1-phenylpentan-2-yl)-hydroxy-oxophosphanium
CID 70151667
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
(1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium
CID 69294668
(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
CID 50901274
2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
2-[benzyl-[methoxy(phenyl)methyl]amino]acetic acid
CID 174418902
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid
CID 68581388
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551

Frequently Asked Questions

What is the IUPAC name of [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium?
The IUPAC name of [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium (CID 69296395) is [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium.
What is the SMILES notation for [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium?
The canonical SMILES for [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium is O=C(O)CCC(C(=O)O)C(C(c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)[P+](=O)O.
What is the InChIKey of [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium?
The InChIKey is TWAULNZTDNFUSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28NO6P/c29-24(30)17-16-23(27(31)32)26(35(33)34)25(22-14-8-3-9-15-22)28(18-20-10-4-1-5-11-20)19-21-12-6-2-7-13-21/h1-15,23,25-26H,16-19H2,(H2-,29,30,31,32,33,34)/p+1.
What are the key properties of [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium?
[3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium has a molecular weight of 494.50 g/mol, XLogP of 5.10, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 69296395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).