potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate

C14H25KN2O5 — CID 118533382

IUPACpotassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C14H26N2O5.K/c15-10-6-5-7-11(14(20)21)16-12(17)8-3-1-2-4-9-13(18)19;/h11H,1-10,15H2,(H,16,17)(H,18,19)(H,20,21);/q;+1/p-1/t11-;/m0./s1
InChIKeyRSPGMJLBAKTWGO-MERQFXBCSA-M
MW340.46 g/mol
LogP-3.22
Rot. Bonds13

About potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate

potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate (PubChem CID 118533382) has the molecular formula C14H25KN2O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate.

Molecular Properties

Compound Namepotassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate
PubChem CID118533382
Molecular FormulaC14H25KN2O5
Molecular Weight340.46 g/mol
Exact Mass340.14
IUPAC Namepotassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C14H26N2O5.K/c15-10-6-5-7-11(14(20)21)16-12(17)8-3-1-2-4-9-13(18)19;/h11H,1-10,15H2,(H,16,17)(H,18,19)(H,20,21);/q;+1/p-1/t11-;/m0./s1
InChIKeyRSPGMJLBAKTWGO-MERQFXBCSA-M
XLogP-3.22
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 5-3.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
dipotassium bis((2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoate)
CID 140985784
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
20-[[(1S)-4-[[(1S)-4-[[(1S)-4-[[(1S)-4-[2-[(1S)-5-amino-1-carboxypentyl]hydrazinyl]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 87646960
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
5-[(1,5-diamino-1-oxopentan-2-yl)amino]-5-oxopentanoic acid
CID 172572063
(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid
CID 155319942

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate?
The IUPAC name of potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate (CID 118533382) is potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate.
What is the SMILES notation for potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate?
The canonical SMILES for potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate is NCCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate?
The InChIKey is RSPGMJLBAKTWGO-MERQFXBCSA-M. The full InChI is InChI=1S/C14H26N2O5.K/c15-10-6-5-7-11(14(20)21)16-12(17)8-3-1-2-4-9-13(18)19;/h11H,1-10,15H2,(H,16,17)(H,18,19)(H,20,21);/q;+1/p-1/t11-;/m0./s1.
What are the key properties of potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate?
potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate has a molecular weight of 340.46 g/mol, XLogP of -3.22, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate is sourced from PubChem (CID 118533382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).