3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid

C19H26N4O4 — CID 66968423

IUPAC3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid
SMILESCC(N)C(=O)NC(Cc1c(C(C)(C)C)n(C(=O)O)c2ccccc12)C(N)=O
InChIInChI=1S/C19H26N4O4/c1-10(20)17(25)22-13(16(21)24)9-12-11-7-5-6-8-14(11)23(18(26)27)15(12)19(2,3)4/h5-8,10,13H,9,20H2,1-4H3,(H2,21,24)(H,22,25)(H,26,27)
InChIKeyDPYJCVMTRXQDLN-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.32
Rot. Bonds5

About 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid

3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid (PubChem CID 66968423) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid
PubChem CID66968423
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid
SMILESCC(N)C(=O)NC(Cc1c(C(C)(C)C)n(C(=O)O)c2ccccc12)C(N)=O
InChIInChI=1S/C19H26N4O4/c1-10(20)17(25)22-13(16(21)24)9-12-11-7-5-6-8-14(11)23(18(26)27)15(12)19(2,3)4/h5-8,10,13H,9,20H2,1-4H3,(H2,21,24)(H,22,25)(H,26,27)
InChIKeyDPYJCVMTRXQDLN-UHFFFAOYSA-N
XLogP1.32
TPSA140.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid?
The IUPAC name of 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid (CID 66968423) is 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid.
What is the SMILES notation for 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid?
The canonical SMILES for 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid is CC(N)C(=O)NC(Cc1c(C(C)(C)C)n(C(=O)O)c2ccccc12)C(N)=O.
What is the InChIKey of 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid?
The InChIKey is DPYJCVMTRXQDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-10(20)17(25)22-13(16(21)24)9-12-11-7-5-6-8-14(11)23(18(26)27)15(12)19(2,3)4/h5-8,10,13H,9,20H2,1-4H3,(H2,21,24)(H,22,25)(H,26,27).
What are the key properties of 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid?
3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(2-aminopropanoylamino)-3-oxopropyl]-2-tert-butylindole-1-carboxylic acid is sourced from PubChem (CID 66968423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).