2-(15N)azanyl(113C)butanedioic acid;hydrochloride

C4H8ClNO4 — CID 171689483

IUPAC2-(15N)azanyl(113C)butanedioic acid;hydrochloride
SMILESCl.[15NH2]C(CC(=O)O)[13C](=O)O
InChIInChI=1S/C4H7NO4.ClH/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);1H/i4+1,5+1;
InChIKeyDWHMPBALQYTJFJ-BIZAMFJHSA-N
MW171.55 g/mol
LogP-0.71
Rot. Bonds3

About 2-(15N)azanyl(113C)butanedioic acid;hydrochloride

2-(15N)azanyl(113C)butanedioic acid;hydrochloride (PubChem CID 171689483) has the molecular formula C4H8ClNO4 and a molecular weight of 171.55 g/mol. Its IUPAC name is 2-(15N)azanyl(113C)butanedioic acid;hydrochloride.

Molecular Properties

Compound Name2-(15N)azanyl(113C)butanedioic acid;hydrochloride
PubChem CID171689483
Molecular FormulaC4H8ClNO4
Molecular Weight171.55 g/mol
Exact Mass171.01
IUPAC Name2-(15N)azanyl(113C)butanedioic acid;hydrochloride
SMILESCl.[15NH2]C(CC(=O)O)[13C](=O)O
InChIInChI=1S/C4H7NO4.ClH/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);1H/i4+1,5+1;
InChIKeyDWHMPBALQYTJFJ-BIZAMFJHSA-N
XLogP-0.71
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.55
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 131864134
CID 131864134
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2-aminobutanedioic acid;carbamic acid
CID 87364941
calcium;2-aminobutanedioic acid;hydron
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CID 172728144

Frequently Asked Questions

What is the IUPAC name of 2-(15N)azanyl(113C)butanedioic acid;hydrochloride?
The IUPAC name of 2-(15N)azanyl(113C)butanedioic acid;hydrochloride (CID 171689483) is 2-(15N)azanyl(113C)butanedioic acid;hydrochloride.
What is the SMILES notation for 2-(15N)azanyl(113C)butanedioic acid;hydrochloride?
The canonical SMILES for 2-(15N)azanyl(113C)butanedioic acid;hydrochloride is Cl.[15NH2]C(CC(=O)O)[13C](=O)O.
What is the InChIKey of 2-(15N)azanyl(113C)butanedioic acid;hydrochloride?
The InChIKey is DWHMPBALQYTJFJ-BIZAMFJHSA-N. The full InChI is InChI=1S/C4H7NO4.ClH/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);1H/i4+1,5+1;.
What are the key properties of 2-(15N)azanyl(113C)butanedioic acid;hydrochloride?
2-(15N)azanyl(113C)butanedioic acid;hydrochloride has a molecular weight of 171.55 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15N)azanyl(113C)butanedioic acid;hydrochloride is sourced from PubChem (CID 171689483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).