(2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride

C7H16ClNO4 — CID 170898246

IUPAC(2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride
SMILESCN[C@@H](COC[C@H](C)O)C(=O)O.Cl
InChIInChI=1S/C7H15NO4.ClH/c1-5(9)3-12-4-6(8-2)7(10)11;/h5-6,8-9H,3-4H2,1-2H3,(H,10,11);1H/t5-,6-;/m0./s1
InChIKeyIOIBLRJXZSXIKL-GEMLJDPKSA-N
MW213.66 g/mol
LogP-0.52
Rot. Bonds6

About (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride

(2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride (PubChem CID 170898246) has the molecular formula C7H16ClNO4 and a molecular weight of 213.66 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride
PubChem CID170898246
Molecular FormulaC7H16ClNO4
Molecular Weight213.66 g/mol
Exact Mass213.08
IUPAC Name(2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride
SMILESCN[C@@H](COC[C@H](C)O)C(=O)O.Cl
InChIInChI=1S/C7H15NO4.ClH/c1-5(9)3-12-4-6(8-2)7(10)11;/h5-6,8-9H,3-4H2,1-2H3,(H,10,11);1H/t5-,6-;/m0./s1
InChIKeyIOIBLRJXZSXIKL-GEMLJDPKSA-N
XLogP-0.52
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(methylamino)-3-propoxypropanoic acid
CID 142490785
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(methylamino)propanoic acid
CID 104565015
(2R)-3-butoxy-2-(methylamino)propanoic acid
CID 89283521
(2S)-1-[(2S)-2-hydroxypropoxy]propan-2-ol
CID 6950271
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid
CID 146471608
(2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid
CID 142490853
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 23363391
3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid
CID 106666683
3-chloro-2-(methylamino)propanoic acid;hydrochloride
CID 88507294
4-hydroperoxy-2-(methylamino)butanoic acid
CID 59881531
(2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid
CID 59693559
propanoic acid;1-propoxypropan-2-ol
CID 87505048

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride (CID 170898246) is (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride is CN[C@@H](COC[C@H](C)O)C(=O)O.Cl.
What is the InChIKey of (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride?
The InChIKey is IOIBLRJXZSXIKL-GEMLJDPKSA-N. The full InChI is InChI=1S/C7H15NO4.ClH/c1-5(9)3-12-4-6(8-2)7(10)11;/h5-6,8-9H,3-4H2,1-2H3,(H,10,11);1H/t5-,6-;/m0./s1.
What are the key properties of (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride?
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride has a molecular weight of 213.66 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 170898246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).