(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C9H16N2O5 — CID 12968426

IUPAC(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C9H16N2O5/c1-3-16-9(15)5(2)11-8(14)6(10)4-7(12)13/h5-6H,3-4,10H2,1-2H3,(H,11,14)(H,12,13)/t5-,6-/m0/s1
InChIKeyQDKUWPHOQFGANP-WDSKDSINSA-N
MW232.24 g/mol
LogP-1.14
Rot. Bonds6

About (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 12968426) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID12968426
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C9H16N2O5/c1-3-16-9(15)5(2)11-8(14)6(10)4-7(12)13/h5-6H,3-4,10H2,1-2H3,(H,11,14)(H,12,13)/t5-,6-/m0/s1
InChIKeyQDKUWPHOQFGANP-WDSKDSINSA-N
XLogP-1.14
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 12968426) is (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QDKUWPHOQFGANP-WDSKDSINSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-3-16-9(15)5(2)11-8(14)6(10)4-7(12)13/h5-6H,3-4,10H2,1-2H3,(H,11,14)(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 232.24 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 12968426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).