2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid

C12H23N3O4 — CID 103997676

IUPAC2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)NC(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-6-8(10(17)18)14-11(19)13-7(2)9(16)15-12(3,4)5/h7-8H,6H2,1-5H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyOWDAIWZSCJTJDD-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.45
Rot. Bonds5

About 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid

2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid (PubChem CID 103997676) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
PubChem CID103997676
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)NC(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-6-8(10(17)18)14-11(19)13-7(2)9(16)15-12(3,4)5/h7-8H,6H2,1-5H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyOWDAIWZSCJTJDD-UHFFFAOYSA-N
XLogP0.45
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103997677
(2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107146485
2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 113408715
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]-2-methylpentanoic acid
CID 103997662
(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 103112496
2-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 120687072
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566458
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid
CID 61479018
2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 54955762
N-tert-butyl-2-[(2-chloroacetyl)amino]propanamide
CID 115879856
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107145683
2-(tert-butylcarbamoylamino)-N-propan-2-ylpropanamide
CID 116657668

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid (CID 103997676) is 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid is CCC(NC(=O)NC(C)C(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is OWDAIWZSCJTJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-6-8(10(17)18)14-11(19)13-7(2)9(16)15-12(3,4)5/h7-8H,6H2,1-5H3,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 103997676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).