(2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid

C9H16N2O4 — CID 70945523

IUPAC(2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)NC1CCOCC1)C(=O)O
InChIInChI=1S/C9H16N2O4/c10-7(9(13)14)5-8(12)11-6-1-3-15-4-2-6/h6-7H,1-5,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyCPAXHZPVLMQZTG-ZETCQYMHSA-N
MW216.24 g/mol
LogP-0.92
Rot. Bonds4

About (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid

(2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid (PubChem CID 70945523) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid
PubChem CID70945523
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)NC1CCOCC1)C(=O)O
InChIInChI=1S/C9H16N2O4/c10-7(9(13)14)5-8(12)11-6-1-3-15-4-2-6/h6-7H,1-5,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyCPAXHZPVLMQZTG-ZETCQYMHSA-N
XLogP-0.92
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid (CID 70945523) is (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid is N[C@@H](CC(=O)NC1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid?
The InChIKey is CPAXHZPVLMQZTG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4/c10-7(9(13)14)5-8(12)11-6-1-3-15-4-2-6/h6-7H,1-5,10H2,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid?
(2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 70945523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).