(2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid

C11H19N3O5 — CID 114131742

IUPAC(2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCCC1CCOC1)C(=O)O
InChIInChI=1S/C11H19N3O5/c12-9(15)5-8(10(16)17)14-11(18)13-3-1-7-2-4-19-6-7/h7-8H,1-6H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1
InChIKeyODQKCXVPKVRYCI-MQWKRIRWSA-N
MW273.29 g/mol
LogP-0.96
Rot. Bonds7

About (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid

(2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 114131742) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID114131742
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCCC1CCOC1)C(=O)O
InChIInChI=1S/C11H19N3O5/c12-9(15)5-8(10(16)17)14-11(18)13-3-1-7-2-4-19-6-7/h7-8H,1-6H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1
InChIKeyODQKCXVPKVRYCI-MQWKRIRWSA-N
XLogP-0.96
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583
4-amino-2-(2-cyclopentylethylcarbamoylamino)-4-oxobutanoic acid
CID 61205396
(2S)-4-amino-4-oxo-2-[2-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 63716998
3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
CID 114131706
(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 110837443
(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 62823323
4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191612
4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
CID 55110091
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
CID 63957476
(2R)-2-(2-cyclopentylethylcarbamoylamino)-3-hydroxypropanoic acid
CID 80757095

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid (CID 114131742) is (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid is NC(=O)C[C@H](NC(=O)NCCC1CCOC1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is ODQKCXVPKVRYCI-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19N3O5/c12-9(15)5-8(10(16)17)14-11(18)13-3-1-7-2-4-19-6-7/h7-8H,1-6H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid?
(2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 273.29 g/mol, XLogP of -0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[2-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114131742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).