(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid

C11H18N2O5 — CID 110837443

IUPAC(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)CC1CCOCC1)C(=O)O
InChIInChI=1S/C11H18N2O5/c12-9(14)6-8(11(16)17)13-10(15)5-7-1-3-18-4-2-7/h7-8H,1-6H2,(H2,12,14)(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyVGWCZHRGCPIDLS-QMMMGPOBSA-N
MW258.27 g/mol
LogP-0.75
Rot. Bonds6

About (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 110837443) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid
PubChem CID110837443
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)CC1CCOCC1)C(=O)O
InChIInChI=1S/C11H18N2O5/c12-9(14)6-8(11(16)17)13-10(15)5-7-1-3-18-4-2-7/h7-8H,1-6H2,(H2,12,14)(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyVGWCZHRGCPIDLS-QMMMGPOBSA-N
XLogP-0.75
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583
2-[(2-cyclobutylacetyl)amino]butanedioic acid
CID 103162089
(2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid
CID 114131742
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
(2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid
CID 107824702
4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid
CID 62049157
(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
CID 55230932
4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
CID 43357092
4-amino-2-[3-(cyclopropylamino)propanoylamino]-4-oxobutanoic acid
CID 61158477
ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate
CID 86779249
(2S)-5-amino-5-oxo-2-[(2-piperidin-4-ylacetyl)amino]pentanoic acid
CID 61160975
4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
CID 55110091

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid (CID 110837443) is (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)CC1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is VGWCZHRGCPIDLS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O5/c12-9(14)6-8(11(16)17)13-10(15)5-7-1-3-18-4-2-7/h7-8H,1-6H2,(H2,12,14)(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 258.27 g/mol, XLogP of -0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110837443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).