(2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid

C12H22N2O4 — CID 114135764

IUPAC(2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)NCCC1CCCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-10(11(15)16)14-12(17)13-7-6-9-5-3-4-8-18-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyQRMBAMZNKAJTPG-AXDSSHIGSA-N
MW258.32 g/mol
LogP1.11
Rot. Bonds6

About (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid

(2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 114135764) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID114135764
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)NCCC1CCCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-10(11(15)16)14-12(17)13-7-6-9-5-3-4-8-18-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyQRMBAMZNKAJTPG-AXDSSHIGSA-N
XLogP1.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191777
(2S)-4-amino-4-oxo-2-[2-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 63716998
4-methoxy-2-[2-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 62474156
(2S)-5-methoxy-5-oxo-2-[2-(oxolan-2-yl)ethylcarbamoylamino]pentanoic acid
CID 107827194
(2R)-5-methoxy-5-oxo-2-[2-(oxolan-2-yl)ethylcarbamoylamino]pentanoic acid
CID 107827192
1-cyclopropyl-3-[2-(oxan-2-yl)ethyl]urea
CID 103975410
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 54940444
1-(4-hydroxy-4-phenylbutan-2-yl)-3-[2-(oxan-2-yl)ethyl]urea
CID 110025026
2-bromo-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 62856863
3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
CID 65159095
2-methoxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid
CID 106110007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid (CID 114135764) is (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid is CC[C@H](NC(=O)NCCC1CCCCO1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is QRMBAMZNKAJTPG-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-10(11(15)16)14-12(17)13-7-6-9-5-3-4-8-18-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid?
(2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114135764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).