CID 173060561

C4H9ClN2O4 — CID 173060561

IUPAC—
SMILESNCl.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.ClH2N/c5-2(4(8)9)1-3(6)7;1-2/h2H,1,5H2,(H,6,7)(H,8,9);2H2/t2-;/m0./s1
InChIKeyUAQZHTUXTLIOAM-DKWTVANSSA-N
MW184.58 g/mol
LogP-1.03
Rot. Bonds3

About CID 173060561

CID 173060561 (PubChem CID 173060561) has the molecular formula C4H9ClN2O4 and a molecular weight of 184.58 g/mol.

Molecular Properties

Compound NameCID 173060561
PubChem CID173060561
Molecular FormulaC4H9ClN2O4
Molecular Weight184.58 g/mol
Exact Mass184.03
IUPAC Name—
SMILESNCl.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.ClH2N/c5-2(4(8)9)1-3(6)7;1-2/h2H,1,5H2,(H,6,7)(H,8,9);2H2/t2-;/m0./s1
InChIKeyUAQZHTUXTLIOAM-DKWTVANSSA-N
XLogP-1.03
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.58
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10130050
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
CID 131864134
CID 131864134
(2R)-2-aminobutanedioic acid;zinc;hydrate
CID 156758175
2-aminobutanedioic acid;carbamic acid
CID 87364941
calcium;2-aminobutanedioic acid;hydron
CID 173271568
CID 172728144
CID 172728144

Frequently Asked Questions

What is the IUPAC name of CID 173060561?
The IUPAC name of CID 173060561 (CID 173060561) is not available.
What is the SMILES notation for CID 173060561?
The canonical SMILES for CID 173060561 is NCl.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of CID 173060561?
The InChIKey is UAQZHTUXTLIOAM-DKWTVANSSA-N. The full InChI is InChI=1S/C4H7NO4.ClH2N/c5-2(4(8)9)1-3(6)7;1-2/h2H,1,5H2,(H,6,7)(H,8,9);2H2/t2-;/m0./s1.
What are the key properties of CID 173060561?
CID 173060561 has a molecular weight of 184.58 g/mol, XLogP of -1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173060561 is sourced from PubChem (CID 173060561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).