(2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid

C15H19N3O4 — CID 87962897

IUPAC(2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](N)C(=O)C(C(N)=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H19N3O4/c1-2-9(16)13(19)12(14(17)20)18-10-6-4-3-5-8(10)7-11(18)15(21)22/h3-6,9,11-12H,2,7,16H2,1H3,(H2,17,20)(H,21,22)/t9-,11-,12?/m0/s1
InChIKeyJMIYDRSIEJCQQH-HFLPBZFISA-N
MW305.33 g/mol
LogP-0.34
Rot. Bonds6

About (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 87962897) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID87962897
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](N)C(=O)C(C(N)=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H19N3O4/c1-2-9(16)13(19)12(14(17)20)18-10-6-4-3-5-8(10)7-11(18)15(21)22/h3-6,9,11-12H,2,7,16H2,1H3,(H2,17,20)(H,21,22)/t9-,11-,12?/m0/s1
InChIKeyJMIYDRSIEJCQQH-HFLPBZFISA-N
XLogP-0.34
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[1-(ethylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-2-carboxylic acid
CID 80566806
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,3-dihydroindole-2-carboxylic acid
CID 80567318
1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid
CID 80566967
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
(2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid
CID 86739477

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid (CID 87962897) is (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid is CC[C@H](N)C(=O)C(C(N)=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is JMIYDRSIEJCQQH-HFLPBZFISA-N. The full InChI is InChI=1S/C15H19N3O4/c1-2-9(16)13(19)12(14(17)20)18-10-6-4-3-5-8(10)7-11(18)15(21)22/h3-6,9,11-12H,2,7,16H2,1H3,(H2,17,20)(H,21,22)/t9-,11-,12?/m0/s1.
What are the key properties of (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-1,4-diamino-1,3-dioxohexan-2-yl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 87962897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).