potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate

C11H11KN2O5 — CID 70303012

IUPACpotassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)[O-])cc1.[K+]
InChIInChI=1S/C11H12N2O5.K/c12-8(5-9(14)15)10(16)13-7-3-1-6(2-4-7)11(17)18;/h1-4,8H,5,12H2,(H,13,16)(H,14,15)(H,17,18);/q;+1/p-1/t8-;/m0./s1
InChIKeyNQAKELUIIYZFFT-QRPNPIFTSA-M
MW290.32 g/mol
LogP-4.21
Rot. Bonds5

About potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate

potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate (PubChem CID 70303012) has the molecular formula C11H11KN2O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate.

Molecular Properties

Compound Namepotassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate
PubChem CID70303012
Molecular FormulaC11H11KN2O5
Molecular Weight290.32 g/mol
Exact Mass290.03
IUPAC Namepotassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)[O-])cc1.[K+]
InChIInChI=1S/C11H12N2O5.K/c12-8(5-9(14)15)10(16)13-7-3-1-6(2-4-7)11(17)18;/h1-4,8H,5,12H2,(H,13,16)(H,14,15)(H,17,18);/q;+1/p-1/t8-;/m0./s1
InChIKeyNQAKELUIIYZFFT-QRPNPIFTSA-M
XLogP-4.21
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-4.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137
3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 64894969
3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid
CID 64895687
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
CID 155708158
3-amino-4-(3,5-difluoroanilino)-4-oxobutanoic acid
CID 64896445
3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid
CID 64895291
3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
CID 104903971
2-amino-N-[4-(tert-butylcarbamoyl)phenyl]butanediamide
CID 119956305
2-amino-N-phenylbutanediamide;dihydrochloride
CID 70455433
3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894583

Frequently Asked Questions

What is the IUPAC name of potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate?
The IUPAC name of potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate (CID 70303012) is potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate.
What is the SMILES notation for potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate?
The canonical SMILES for potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate is N[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate?
The InChIKey is NQAKELUIIYZFFT-QRPNPIFTSA-M. The full InChI is InChI=1S/C11H12N2O5.K/c12-8(5-9(14)15)10(16)13-7-3-1-6(2-4-7)11(17)18;/h1-4,8H,5,12H2,(H,13,16)(H,14,15)(H,17,18);/q;+1/p-1/t8-;/m0./s1.
What are the key properties of potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate?
potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate has a molecular weight of 290.32 g/mol, XLogP of -4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate is sourced from PubChem (CID 70303012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).