(2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate

C7H14N2O5 — CID 155903250

IUPAC(2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C7H14N2O5/c1-3(11)5(7(13)14)9-6(12)4(8)2-10/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1
InChIKeyLDEBVRIURYMKQS-WISUUJSJSA-N
MW206.20 g/mol
LogP-4.80
Rot. Bonds5

About (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate

(2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate (PubChem CID 155903250) has the molecular formula C7H14N2O5 and a molecular weight of 206.20 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate
PubChem CID155903250
Molecular FormulaC7H14N2O5
Molecular Weight206.20 g/mol
Exact Mass206.09
IUPAC Name(2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C7H14N2O5/c1-3(11)5(7(13)14)9-6(12)4(8)2-10/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1
InChIKeyLDEBVRIURYMKQS-WISUUJSJSA-N
XLogP-4.80
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-4.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate?
The IUPAC name of (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate (CID 155903250) is (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate is C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-].
What is the InChIKey of (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate?
The InChIKey is LDEBVRIURYMKQS-WISUUJSJSA-N. The full InChI is InChI=1S/C7H14N2O5/c1-3(11)5(7(13)14)9-6(12)4(8)2-10/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate?
(2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate has a molecular weight of 206.20 g/mol, XLogP of -4.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 155903250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).