2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid

C13H15N3O3 — CID 21116792

IUPAC2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
SMILESNCC(=O)C(N)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O3/c14-6-11(17)13(15,12(18)19)5-8-7-16-10-4-2-1-3-9(8)10/h1-4,7,16H,5-6,14-15H2,(H,18,19)
InChIKeyWQTAHVHDFZAPQB-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.02
Rot. Bonds5

About 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid

2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid (PubChem CID 21116792) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
PubChem CID21116792
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
SMILESNCC(=O)C(N)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O3/c14-6-11(17)13(15,12(18)19)5-8-7-16-10-4-2-1-3-9(8)10/h1-4,7,16H,5-6,14-15H2,(H,18,19)
InChIKeyWQTAHVHDFZAPQB-UHFFFAOYSA-N
XLogP0.02
TPSA122.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
CID 154079459
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
CID 174428555
(2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
CID 54316679
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide
CID 88799514
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid?
The IUPAC name of 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid (CID 21116792) is 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid.
What is the SMILES notation for 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid?
The canonical SMILES for 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid is NCC(=O)C(N)(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid?
The InChIKey is WQTAHVHDFZAPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-6-11(17)13(15,12(18)19)5-8-7-16-10-4-2-1-3-9(8)10/h1-4,7,16H,5-6,14-15H2,(H,18,19).
What are the key properties of 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid?
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid is sourced from PubChem (CID 21116792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).