2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate

C15H18N4O4 — CID 7009664

IUPAC2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate
SMILES[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)[O-]
InChIInChI=1S/C15H18N4O4/c16-11(15(23)19-7-13(20)18-8-14(21)22)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17H,5,7-8,16H2,(H,18,20)(H,19,23)(H,21,22)/t11-/m0/s1
InChIKeyJVTHMUDOKPQBOT-NSHDSACASA-N
MW318.33 g/mol
LogP-2.70
Rot. Bonds7

About 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate

2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate (PubChem CID 7009664) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate
PubChem CID7009664
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate
SMILES[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)[O-]
InChIInChI=1S/C15H18N4O4/c16-11(15(23)19-7-13(20)18-8-14(21)22)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17H,5,7-8,16H2,(H,18,20)(H,19,23)(H,21,22)/t11-/m0/s1
InChIKeyJVTHMUDOKPQBOT-NSHDSACASA-N
XLogP-2.70
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-2.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium chloride
CID 10708151
2-[3-(1H-indol-3-yl)propanoylamino]acetate
CID 7677841
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 19944990
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258
2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 23277487
1-(1H-indol-3-yl)butan-2-ylazanium acetate
CID 26411
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide
CID 119956154
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]azanium chloride
CID 10788093
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate?
The IUPAC name of 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate (CID 7009664) is 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate is [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate?
The InChIKey is JVTHMUDOKPQBOT-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N4O4/c16-11(15(23)19-7-13(20)18-8-14(21)22)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17H,5,7-8,16H2,(H,18,20)(H,19,23)(H,21,22)/t11-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate?
2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate has a molecular weight of 318.33 g/mol, XLogP of -2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 7009664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).