sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron

C12H13N2NaO5 — CID 86278232

IUPACsodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron
SMILESNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[H+].[Na+]
InChIInChI=1S/C12H14N2O5.Na/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16;/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19);/q;+1/p-1/t9-;/m0./s1
InChIKeyQTFDQUUWYNVHIJ-FVGYRXGTSA-M
MW288.23 g/mol
LogP-5.24
Rot. Bonds6

About sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron

sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron (PubChem CID 86278232) has the molecular formula C12H13N2NaO5 and a molecular weight of 288.23 g/mol. Its IUPAC name is sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron.

Molecular Properties

Compound Namesodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron
PubChem CID86278232
Molecular FormulaC12H13N2NaO5
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Namesodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron
SMILESNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[H+].[Na+]
InChIInChI=1S/C12H14N2O5.Na/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16;/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19);/q;+1/p-1/t9-;/m0./s1
InChIKeyQTFDQUUWYNVHIJ-FVGYRXGTSA-M
XLogP-5.24
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 5-5.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
CID 70358108
(2R)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 2369526
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
CID 171360034
(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 27950350
disodium;2-acetamidopentanedioate
CID 18539436
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 137061590
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;platinum(2+)
CID 172831641

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron?
The IUPAC name of sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron (CID 86278232) is sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron.
What is the SMILES notation for sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron?
The canonical SMILES for sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron is Nc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[H+].[Na+].
What is the InChIKey of sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron?
The InChIKey is QTFDQUUWYNVHIJ-FVGYRXGTSA-M. The full InChI is InChI=1S/C12H14N2O5.Na/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16;/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19);/q;+1/p-1/t9-;/m0./s1.
What are the key properties of sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron?
sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron has a molecular weight of 288.23 g/mol, XLogP of -5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron is sourced from PubChem (CID 86278232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).