tris(2-acetamidobutanedioic acid);phosphane

C18H33N3O15P2 — CID 174666186

IUPACtris(2-acetamidobutanedioic acid);phosphane
SMILESCC(=O)NC(CC(=O)O)C(=O)O.CC(=O)NC(CC(=O)O)C(=O)O.CC(=O)NC(CC(=O)O)C(=O)O.P.P
InChIInChI=1S/3C6H9NO5.2H3P/c3*1-3(8)7-4(6(11)12)2-5(9)10;;/h3*4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKeyXAKVMYQZQUQOGA-UHFFFAOYSA-N
MW593.42 g/mol
LogP-2.73
Rot. Bonds12

About tris(2-acetamidobutanedioic acid);phosphane

tris(2-acetamidobutanedioic acid);phosphane (PubChem CID 174666186) has the molecular formula C18H33N3O15P2 and a molecular weight of 593.42 g/mol. Its IUPAC name is tris(2-acetamidobutanedioic acid);phosphane.

Molecular Properties

Compound Nametris(2-acetamidobutanedioic acid);phosphane
PubChem CID174666186
Molecular FormulaC18H33N3O15P2
Molecular Weight593.42 g/mol
Exact Mass593.14
IUPAC Nametris(2-acetamidobutanedioic acid);phosphane
SMILESCC(=O)NC(CC(=O)O)C(=O)O.CC(=O)NC(CC(=O)O)C(=O)O.CC(=O)NC(CC(=O)O)C(=O)O.P.P
InChIInChI=1S/3C6H9NO5.2H3P/c3*1-3(8)7-4(6(11)12)2-5(9)10;;/h3*4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKeyXAKVMYQZQUQOGA-UHFFFAOYSA-N
XLogP-2.73
TPSA311.10 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.42
LogP ≤ 5-2.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 101180050
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678

Frequently Asked Questions

What is the IUPAC name of tris(2-acetamidobutanedioic acid);phosphane?
The IUPAC name of tris(2-acetamidobutanedioic acid);phosphane (CID 174666186) is tris(2-acetamidobutanedioic acid);phosphane.
What is the SMILES notation for tris(2-acetamidobutanedioic acid);phosphane?
The canonical SMILES for tris(2-acetamidobutanedioic acid);phosphane is CC(=O)NC(CC(=O)O)C(=O)O.CC(=O)NC(CC(=O)O)C(=O)O.CC(=O)NC(CC(=O)O)C(=O)O.P.P.
What is the InChIKey of tris(2-acetamidobutanedioic acid);phosphane?
The InChIKey is XAKVMYQZQUQOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H9NO5.2H3P/c3*1-3(8)7-4(6(11)12)2-5(9)10;;/h3*4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12);2*1H3.
What are the key properties of tris(2-acetamidobutanedioic acid);phosphane?
tris(2-acetamidobutanedioic acid);phosphane has a molecular weight of 593.42 g/mol, XLogP of -2.73, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-acetamidobutanedioic acid);phosphane is sourced from PubChem (CID 174666186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).