3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid

C12H23N3O4 — CID 61201554

IUPAC3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-5-8(4)10(11(17)18)15-12(19)13-6-9(16)14-7(2)3/h7-8,10H,5-6H2,1-4H3,(H,14,16)(H,17,18)(H2,13,15,19)
InChIKeyAMHMLXJBILAEEX-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.31
Rot. Bonds7

About 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid

3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid (PubChem CID 61201554) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid
PubChem CID61201554
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-5-8(4)10(11(17)18)15-12(19)13-6-9(16)14-7(2)3/h7-8,10H,5-6H2,1-4H3,(H,14,16)(H,17,18)(H2,13,15,19)
InChIKeyAMHMLXJBILAEEX-UHFFFAOYSA-N
XLogP0.31
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
CID 61197618
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
CID 115356620
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
CID 16785652
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoic acid
CID 4182583
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
CID 61197820
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid
CID 119194294
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid (CID 61201554) is 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid is CCC(C)C(NC(=O)NCC(=O)NC(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid?
The InChIKey is AMHMLXJBILAEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-5-8(4)10(11(17)18)15-12(19)13-6-9(16)14-7(2)3/h7-8,10H,5-6H2,1-4H3,(H,14,16)(H,17,18)(H2,13,15,19).
What are the key properties of 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid?
3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 61201554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).