tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate

C30H66N9O13P — CID 22804811

IUPACtris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate
SMILESC[N+](C)(C)CCNC(=O)CC[C@H](N)C(=O)O.C[N+](C)(C)CCNC(=O)CC[C@H](N)C(=O)O.C[N+](C)(C)CCNC(=O)CC[C@H](N)C(=O)O.O=P([O-])([O-])[O-]
InChIInChI=1S/3C10H21N3O3.H3O4P/c3*1-13(2,3)7-6-12-9(14)5-4-8(11)10(15)16;1-5(2,3)4/h3*8H,4-7,11H2,1-3H3,(H-,12,14,15,16);(H3,1,2,3,4)/t3*8-;/m000./s1
InChIKeyQDRGIEZKCKDOEE-GJQOQBEKSA-N
MW791.88 g/mol
LogP-5.82
Rot. Bonds21

About tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate

tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate (PubChem CID 22804811) has the molecular formula C30H66N9O13P and a molecular weight of 791.88 g/mol. Its IUPAC name is tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate.

Molecular Properties

Compound Nametris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate
PubChem CID22804811
Molecular FormulaC30H66N9O13P
Molecular Weight791.88 g/mol
Exact Mass791.45
IUPAC Nametris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate
SMILESC[N+](C)(C)CCNC(=O)CC[C@H](N)C(=O)O.C[N+](C)(C)CCNC(=O)CC[C@H](N)C(=O)O.C[N+](C)(C)CCNC(=O)CC[C@H](N)C(=O)O.O=P([O-])([O-])[O-]
InChIInChI=1S/3C10H21N3O3.H3O4P/c3*1-13(2,3)7-6-12-9(14)5-4-8(11)10(15)16;1-5(2,3)4/h3*8H,4-7,11H2,1-3H3,(H-,12,14,15,16);(H3,1,2,3,4)/t3*8-;/m000./s1
InChIKeyQDRGIEZKCKDOEE-GJQOQBEKSA-N
XLogP-5.82
TPSA363.51 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.88
LogP ≤ 5-5.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 177425322
magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)
CID 139643109
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
2-amino-5-(ethylamino)-5-oxopentanoic acid;hydrochloride
CID 73408744
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
(2S)-2-amino-5-[[(2R)-2-carboxypropyl]amino]-5-oxopentanoic acid
CID 163083327
(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
CID 54491991
2-amino-5-[[3-[carboxy(methyl)amino]-3-oxopropyl]amino]-5-oxopentanoic acid
CID 173061748
[(5S)-5-amino-5-carboxypentyl]-trimethylazanium;hydrochloride
CID 174771032
(2S)-2-amino-5-(3-aminopropanoylamino)pentanoic acid
CID 87358658
(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
CID 87358924
copper;2-amino-5-(ethylamino)-5-oxopentanoic acid;sulfate
CID 174824189

Frequently Asked Questions

What is the IUPAC name of tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate?
The IUPAC name of tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate (CID 22804811) is tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate.
What is the SMILES notation for tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate?
The canonical SMILES for tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate is C[N+](C)(C)CCNC(=O)CC[C@H](N)C(=O)O.C[N+](C)(C)CCNC(=O)CC[C@H](N)C(=O)O.C[N+](C)(C)CCNC(=O)CC[C@H](N)C(=O)O.O=P([O-])([O-])[O-].
What is the InChIKey of tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate?
The InChIKey is QDRGIEZKCKDOEE-GJQOQBEKSA-N. The full InChI is InChI=1S/3C10H21N3O3.H3O4P/c3*1-13(2,3)7-6-12-9(14)5-4-8(11)10(15)16;1-5(2,3)4/h3*8H,4-7,11H2,1-3H3,(H-,12,14,15,16);(H3,1,2,3,4)/t3*8-;/m000./s1.
What are the key properties of tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate?
tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate has a molecular weight of 791.88 g/mol, XLogP of -5.82, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate is sourced from PubChem (CID 22804811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).