(2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride

C6H12ClNO4 — CID 12679624

IUPAC(2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
SMILESCOC(=O)CC[C@H](N)C(=O)O.Cl
InChIInChI=1S/C6H11NO4.ClH/c1-11-5(8)3-2-4(7)6(9)10;/h4H,2-3,7H2,1H3,(H,9,10);1H/t4-;/m0./s1
InChIKeyNTWTYOQNGBVBFH-WCCKRBBISA-N
MW197.62 g/mol
LogP-0.23
Rot. Bonds4

About (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride

(2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride (PubChem CID 12679624) has the molecular formula C6H12ClNO4 and a molecular weight of 197.62 g/mol. Its IUPAC name is (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
PubChem CID12679624
Molecular FormulaC6H12ClNO4
Molecular Weight197.62 g/mol
Exact Mass197.05
IUPAC Name(2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
SMILESCOC(=O)CC[C@H](N)C(=O)O.Cl
InChIInChI=1S/C6H11NO4.ClH/c1-11-5(8)3-2-4(7)6(9)10;/h4H,2-3,7H2,1H3,(H,9,10);1H/t4-;/m0./s1
InChIKeyNTWTYOQNGBVBFH-WCCKRBBISA-N
XLogP-0.23
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride (CID 12679624) is (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride is COC(=O)CC[C@H](N)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride?
The InChIKey is NTWTYOQNGBVBFH-WCCKRBBISA-N. The full InChI is InChI=1S/C6H11NO4.ClH/c1-11-5(8)3-2-4(7)6(9)10;/h4H,2-3,7H2,1H3,(H,9,10);1H/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride?
(2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride has a molecular weight of 197.62 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-methoxy-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 12679624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).