3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid

C12H23N3O4 — CID 114167594

IUPAC3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCC(C)(C)C(N)=O)CC(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-8(5-9(16)17)6-14-11(19)15-7-12(2,3)10(13)18/h8H,4-7H2,1-3H3,(H2,13,18)(H,16,17)(H2,14,15,19)
InChIKeyCQCHACUDAHDNAA-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.30
Rot. Bonds8

About 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid

3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 114167594) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
PubChem CID114167594
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCC(C)(C)C(N)=O)CC(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-8(5-9(16)17)6-14-11(19)15-7-12(2,3)10(13)18/h8H,4-7H2,1-3H3,(H2,13,18)(H,16,17)(H2,14,15,19)
InChIKeyCQCHACUDAHDNAA-UHFFFAOYSA-N
XLogP0.30
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 106279290
3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81072041
3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid
CID 106097804
(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid
CID 106279144
(2R)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]butanedioic acid
CID 114167574
2,2-dimethyl-3-[[(2R)-2-phenylbutyl]carbamoylamino]propanamide
CID 95570545
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid
CID 114618121
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid
CID 81069523
3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid
CID 81069528
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pentanoic acid
CID 81069323

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid (CID 114167594) is 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NCC(C)(C)C(N)=O)CC(=O)O.
What is the InChIKey of 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is CQCHACUDAHDNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-8(5-9(16)17)6-14-11(19)15-7-12(2,3)10(13)18/h8H,4-7H2,1-3H3,(H2,13,18)(H,16,17)(H2,14,15,19).
What are the key properties of 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid?
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 114167594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).