4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid

C10H17N3O5 — CID 61191612

IUPAC4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C10H17N3O5/c11-8(14)4-7(9(15)16)13-10(17)12-5-6-2-1-3-18-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyPEDOHFPWONNWMN-UHFFFAOYSA-N
MW259.26 g/mol
LogP-1.21
Rot. Bonds6

About 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid

4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 61191612) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID61191612
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)NCC1CCCO1)C(=O)O
InChIInChI=1S/C10H17N3O5/c11-8(14)4-7(9(15)16)13-10(17)12-5-6-2-1-3-18-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyPEDOHFPWONNWMN-UHFFFAOYSA-N
XLogP-1.21
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-4-oxo-2-[2-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 63716998
2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191777
4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
CID 4037281
4-amino-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 79071157
(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
CID 43357092
(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
CID 55230932
(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583
3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161
4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 54940444
2-methyl-3-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
CID 62669383
4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 63246428

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid (CID 61191612) is 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid is NC(=O)CC(NC(=O)NCC1CCCO1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is PEDOHFPWONNWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O5/c11-8(14)4-7(9(15)16)13-10(17)12-5-6-2-1-3-18-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17).
What are the key properties of 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid?
4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 259.26 g/mol, XLogP of -1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61191612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).