methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate

C12H15N3O2 — CID 22669210

IUPACmethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2ccc(N)cc12
InChIInChI=1S/C12H15N3O2/c1-17-12(16)10(14)4-7-6-15-11-3-2-8(13)5-9(7)11/h2-3,5-6,10,15H,4,13-14H2,1H3
InChIKeyOOEWPFSHODRSGM-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.79
Rot. Bonds3

About methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate

methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate (PubChem CID 22669210) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
PubChem CID22669210
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2ccc(N)cc12
InChIInChI=1S/C12H15N3O2/c1-17-12(16)10(14)4-7-6-15-11-3-2-8(13)5-9(7)11/h2-3,5-6,10,15H,4,13-14H2,1H3
InChIKeyOOEWPFSHODRSGM-UHFFFAOYSA-N
XLogP0.79
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 10890233
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
CID 166609513
methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 166609475
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate (CID 22669210) is methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate is COC(=O)C(N)Cc1c[nH]c2ccc(N)cc12.
What is the InChIKey of methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate?
The InChIKey is OOEWPFSHODRSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-17-12(16)10(14)4-7-6-15-11-3-2-8(13)5-9(7)11/h2-3,5-6,10,15H,4,13-14H2,1H3.
What are the key properties of methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate?
methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate has a molecular weight of 233.27 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate is sourced from PubChem (CID 22669210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).