(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate

C13H18N2O4 — CID 7010579

IUPAC(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate
SMILESC[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1
InChIKeyIQHUITKNHOKGFC-MIMYLULJSA-N
MW266.30 g/mol
LogP-2.54
Rot. Bonds6

About (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate

(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate (PubChem CID 7010579) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate
PubChem CID7010579
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate
SMILESC[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1
InChIKeyIQHUITKNHOKGFC-MIMYLULJSA-N
XLogP-2.54
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-2.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate (CID 7010579) is (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate is C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate?
The InChIKey is IQHUITKNHOKGFC-MIMYLULJSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate has a molecular weight of 266.30 g/mol, XLogP of -2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7010579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).