1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C12H17N3O4 — CID 114176556

IUPAC1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1cccc1C(=O)O)C(N)=O
InChIInChI=1S/C12H17N3O4/c1-7(2)10(11(13)17)14-9(16)6-15-5-3-4-8(15)12(18)19/h3-5,7,10H,6H2,1-2H3,(H2,13,17)(H,14,16)(H,18,19)
InChIKeyYBAVRKAGFUDCHB-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.19
Rot. Bonds6

About 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 114176556) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID114176556
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1cccc1C(=O)O)C(N)=O
InChIInChI=1S/C12H17N3O4/c1-7(2)10(11(13)17)14-9(16)6-15-5-3-4-8(15)12(18)19/h3-5,7,10H,6H2,1-2H3,(H2,13,17)(H,14,16)(H,18,19)
InChIKeyYBAVRKAGFUDCHB-UHFFFAOYSA-N
XLogP-0.19
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 114176556) is 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is CC(C)C(NC(=O)Cn1cccc1C(=O)O)C(N)=O.
What is the InChIKey of 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is YBAVRKAGFUDCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(2)10(11(13)17)14-9(16)6-15-5-3-4-8(15)12(18)19/h3-5,7,10H,6H2,1-2H3,(H2,13,17)(H,14,16)(H,18,19).
What are the key properties of 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114176556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).