(3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate

C14H18N2O5 — CID 6992066

IUPAC(3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyIAOZJIPTCAWIRG-QWRGUYRKSA-N
MW294.31 g/mol
LogP-2.36
Rot. Bonds7

About (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate

(3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate (PubChem CID 6992066) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
PubChem CID6992066
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyIAOZJIPTCAWIRG-QWRGUYRKSA-N
XLogP-2.36
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-2.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate (CID 6992066) is (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-].
What is the InChIKey of (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is IAOZJIPTCAWIRG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
(3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 294.31 g/mol, XLogP of -2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 6992066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).