4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid

C12H23N3O5 — CID 106004390

IUPAC4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
SMILESCC(C)OCCCCNC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(2)20-6-4-3-5-14-12(19)15-9(11(17)18)7-10(13)16/h8-9H,3-7H2,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyAPQOOVQKUHFROO-UHFFFAOYSA-N
MW289.33 g/mol
LogP-0.18
Rot. Bonds10

About 4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid

4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid (PubChem CID 106004390) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
PubChem CID106004390
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
SMILESCC(C)OCCCCNC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(2)20-6-4-3-5-14-12(19)15-9(11(17)18)7-10(13)16/h8-9H,3-7H2,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyAPQOOVQKUHFROO-UHFFFAOYSA-N
XLogP-0.18
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
CID 106004588
4-methoxy-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004415
4-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520
(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
CID 63716980
4-amino-2-(3-methylsulfanylpropylcarbamoylamino)-4-oxobutanoic acid
CID 63957721
(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718851
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
CID 106340374
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
CID 63957476
(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494157
6-propan-2-yloxyhexylcarbamic acid
CID 126658630
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid (CID 106004390) is 4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid is CC(C)OCCCCNC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
The InChIKey is APQOOVQKUHFROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-8(2)20-6-4-3-5-14-12(19)15-9(11(17)18)7-10(13)16/h8-9H,3-7H2,1-2H3,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid?
4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.18, 10 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-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106004390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).