(2S)-2-amino-4-chlorobutanoic acid;hydrochloride

C4H9Cl2NO2 — CID 87716016

IUPAC(2S)-2-amino-4-chlorobutanoic acid;hydrochloride
SMILESCl.N[C@@H](CCCl)C(=O)O
InChIInChI=1S/C4H8ClNO2.ClH/c5-2-1-3(6)4(7)8;/h3H,1-2,6H2,(H,7,8);1H/t3-;/m0./s1
InChIKeyNGTMKIIZPMXFLA-DFWYDOINSA-N
MW174.03 g/mol
LogP0.45
Rot. Bonds3

About (2S)-2-amino-4-chlorobutanoic acid;hydrochloride

(2S)-2-amino-4-chlorobutanoic acid;hydrochloride (PubChem CID 87716016) has the molecular formula C4H9Cl2NO2 and a molecular weight of 174.03 g/mol. Its IUPAC name is (2S)-2-amino-4-chlorobutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-chlorobutanoic acid;hydrochloride
PubChem CID87716016
Molecular FormulaC4H9Cl2NO2
Molecular Weight174.03 g/mol
Exact Mass173.00
IUPAC Name(2S)-2-amino-4-chlorobutanoic acid;hydrochloride
SMILESCl.N[C@@H](CCCl)C(=O)O
InChIInChI=1S/C4H8ClNO2.ClH/c5-2-1-3(6)4(7)8;/h3H,1-2,6H2,(H,7,8);1H/t3-;/m0./s1
InChIKeyNGTMKIIZPMXFLA-DFWYDOINSA-N
XLogP0.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.03
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-chlorohexanoic acid
CID 14059993
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2,4-diaminobutanoic acid
CID 158725018
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
2,5-diamino-5-oxopentanoic acid;dihydrochloride
CID 174895279
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate
CID 175973697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-chlorobutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-4-chlorobutanoic acid;hydrochloride (CID 87716016) is (2S)-2-amino-4-chlorobutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-chlorobutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-chlorobutanoic acid;hydrochloride is Cl.N[C@@H](CCCl)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-chlorobutanoic acid;hydrochloride?
The InChIKey is NGTMKIIZPMXFLA-DFWYDOINSA-N. The full InChI is InChI=1S/C4H8ClNO2.ClH/c5-2-1-3(6)4(7)8;/h3H,1-2,6H2,(H,7,8);1H/t3-;/m0./s1.
What are the key properties of (2S)-2-amino-4-chlorobutanoic acid;hydrochloride?
(2S)-2-amino-4-chlorobutanoic acid;hydrochloride has a molecular weight of 174.03 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-chlorobutanoic acid;hydrochloride is sourced from PubChem (CID 87716016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).