(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid

C13H15N3O3 — CID 69296115

IUPAC(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C13H15N3O3/c14-10(6-12(17)18)13(19)15-7-9-5-8-3-1-2-4-11(8)16-9/h1-5,10,16H,6-7,14H2,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyQIVWUYUUEOAFGU-JTQLQIEISA-N
MW261.28 g/mol
LogP0.59
Rot. Bonds5

About (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid

(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid (PubChem CID 69296115) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid
PubChem CID69296115
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C13H15N3O3/c14-10(6-12(17)18)13(19)15-7-9-5-8-3-1-2-4-11(8)16-9/h1-5,10,16H,6-7,14H2,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyQIVWUYUUEOAFGU-JTQLQIEISA-N
XLogP0.59
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide
CID 90653128
1H-indol-2-ylmethylcarbamic acid
CID 68691362
2-hydroxy-N-(1H-indol-2-ylmethyl)-4-methylpentanamide
CID 86286685
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
2-amino-N-[3-(1H-indol-2-yl)propyl]butanamide
CID 67236347
3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
CID 115181305
2-acetamido-3-(1H-indol-3-yl)-N-(1H-indol-2-ylmethyl)propanamide
CID 47086404
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
(2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 95151014
3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065768
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-2-yl)propanoic acid
CID 14678463
ethanol;2-(1H-indol-2-yl)acetic acid
CID 157082351

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid (CID 69296115) is (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)NCc1cc2ccccc2[nH]1.
What is the InChIKey of (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is QIVWUYUUEOAFGU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O3/c14-10(6-12(17)18)13(19)15-7-9-5-8-3-1-2-4-11(8)16-9/h1-5,10,16H,6-7,14H2,(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid?
(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 69296115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).