2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid

C12H23N3O4 — CID 65222571

IUPAC2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(CC(N)=O)CC(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-9(11(17)18)5-14-12(19)15(6-8(2)3)7-10(13)16/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyKIRIOWZMGSBLRM-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.25
Rot. Bonds8

About 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid

2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid (PubChem CID 65222571) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid
PubChem CID65222571
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(CC(N)=O)CC(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-9(11(17)18)5-14-12(19)15(6-8(2)3)7-10(13)16/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyKIRIOWZMGSBLRM-UHFFFAOYSA-N
XLogP0.25
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62670819
2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
CID 115585828
2-[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 55003903
3-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 103103591
2-[2-ethylbutylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 113363878
2-[[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]methyl]butanoic acid
CID 65220842
2-[benzylcarbamoyl(2-methylpropyl)amino]acetamide
CID 107653133
2-[(4-methylpentanoylamino)methyl]butanoic acid
CID 65218039
5-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 82013638
3-[[(2-amino-2-oxoethyl)-butylcarbamoyl]amino]-2-methylpropanoic acid
CID 55105126
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 65223613
2-[[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]methyl]butanoic acid
CID 65221488

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid (CID 65222571) is 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid is CCC(CNC(=O)N(CC(N)=O)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid?
The InChIKey is KIRIOWZMGSBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-9(11(17)18)5-14-12(19)15(6-8(2)3)7-10(13)16/h8-9H,4-7H2,1-3H3,(H2,13,16)(H,14,19)(H,17,18).
What are the key properties of 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid?
2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65222571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).