4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid

C12H21NO4 — CID 120551271

IUPAC4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid
SMILESCC(C)C1CC(NC(=O)CCC(=O)O)CCO1
InChIInChI=1S/C12H21NO4/c1-8(2)10-7-9(5-6-17-10)13-11(14)3-4-12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQNUUSUBSMVKNTN-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds5

About 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid

4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid (PubChem CID 120551271) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid
PubChem CID120551271
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid
SMILESCC(C)C1CC(NC(=O)CCC(=O)O)CCO1
InChIInChI=1S/C12H21NO4/c1-8(2)10-7-9(5-6-17-10)13-11(14)3-4-12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQNUUSUBSMVKNTN-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-propan-2-yl-3-[(2-propan-2-yloxan-4-yl)amino]propanamide
CID 112559573
2-(2-bromophenyl)-N-(2-propan-2-yloxan-4-yl)acetamide
CID 122159167
N-tert-butyl-3-[(2-propan-2-yloxan-4-yl)amino]propanamide
CID 115914511
2-[(2-propan-2-yloxan-4-yl)amino]ethyl carbamate
CID 83209461
4-amino-5-[(2-methyloxan-4-yl)amino]-5-oxopentanoic acid
CID 114107781
4-(cycloheptylamino)-4-oxobutanoic acid
CID 2932888
(2S)-2-[(2-propan-2-yloxan-4-yl)amino]butan-1-ol
CID 104980788
2-[2-[[2-(2-methylpropyl)oxan-4-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 120551251
5-[(2-propan-2-yloxan-4-yl)amino]pentan-1-ol
CID 107302829
3-[[(2-propan-2-yloxan-4-yl)amino]methyl]pentan-3-ol
CID 65105820
N-(2-cyclopropylpropyl)-2-propan-2-yloxan-4-amine
CID 115914476
tert-butyl 4-[(2-methyloxan-4-yl)amino]-4-oxobutanoate
CID 106812356

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid (CID 120551271) is 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid is CC(C)C1CC(NC(=O)CCC(=O)O)CCO1.
What is the InChIKey of 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid?
The InChIKey is QNUUSUBSMVKNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)10-7-9(5-6-17-10)13-11(14)3-4-12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid?
4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid is sourced from PubChem (CID 120551271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).