2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid

C12H21NO4 — CID 55110283

IUPAC2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C1CCCOC1
InChIInChI=1S/C12H21NO4/c1-3-9(2)13(7-11(14)15)12(16)10-5-4-6-17-8-10/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyCFLSSTNSCIMTMQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds5

About 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid

2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid (PubChem CID 55110283) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid
PubChem CID55110283
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C1CCCOC1
InChIInChI=1S/C12H21NO4/c1-3-9(2)13(7-11(14)15)12(16)10-5-4-6-17-8-10/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyCFLSSTNSCIMTMQ-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl(oxane-3-carbonyl)amino]acetic acid
CID 62758627
N-(1-hydroxypropan-2-yl)-N-methyloxane-3-carboxamide
CID 109388602
2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
CID 115320164
N-benzyl-N-propan-2-yloxane-3-carboxamide
CID 110855554
2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid
CID 129365613
N-(2-cyanoethyl)-N-propan-2-yloxane-3-carboxamide
CID 63014533
N-(2-chloroethyl)-N-ethyloxane-3-carboxamide
CID 63395312
N-(piperidin-4-ylmethyl)-N-propan-2-yloxane-3-carboxamide
CID 79720856
(3S)-N-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]oxane-3-carboxamide
CID 167114525
2-[butan-2-yl(spiro[2.4]heptane-2-carbonyl)amino]acetic acid
CID 119955004
2-[butan-2-yl-[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]acetic acid
CID 61439234
N-(2-amino-2-sulfanylideneethyl)-N-ethyloxane-3-carboxamide
CID 63014350

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid (CID 55110283) is 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)C1CCCOC1.
What is the InChIKey of 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid?
The InChIKey is CFLSSTNSCIMTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-9(2)13(7-11(14)15)12(16)10-5-4-6-17-8-10/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid?
2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(oxane-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 55110283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).