(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate

C6H12N2O4 — CID 7009578

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1
InChIKeySSJMZMUVNKEENT-IMJSIDKUSA-N
MW176.17 g/mol
LogP-4.16
Rot. Bonds4

About (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate

(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate (PubChem CID 7009578) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate
PubChem CID7009578
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1
InChIKeySSJMZMUVNKEENT-IMJSIDKUSA-N
XLogP-4.16
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-4.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate (CID 7009578) is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate?
The InChIKey is SSJMZMUVNKEENT-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate has a molecular weight of 176.17 g/mol, XLogP of -4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]propanoate is sourced from PubChem (CID 7009578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).