methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate

C18H25N3O3 — CID 58756850

IUPACmethyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)[C@@H](N)Cc1cn(C)c2ccccc12
InChIInChI=1S/C18H25N3O3/c1-21-12-13(14-7-3-4-8-16(14)21)11-15(19)18(23)20-10-6-5-9-17(22)24-2/h3-4,7-8,12,15H,5-6,9-11,19H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyMECCPIJAJXZYTI-HNNXBMFYSA-N
MW331.42 g/mol
LogP1.51
Rot. Bonds8

About methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate

methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate (PubChem CID 58756850) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate
PubChem CID58756850
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)[C@@H](N)Cc1cn(C)c2ccccc12
InChIInChI=1S/C18H25N3O3/c1-21-12-13(14-7-3-4-8-16(14)21)11-15(19)18(23)20-10-6-5-9-17(22)24-2/h3-4,7-8,12,15H,5-6,9-11,19H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyMECCPIJAJXZYTI-HNNXBMFYSA-N
XLogP1.51
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2S)-2-amino-3-[1-(deuteriomethyl)indol-3-yl]propanoyl]amino]acetate
CID 140870989
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate
CID 126483127
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
5-[(1-methylindol-3-yl)methylamino]pentanamide
CID 106233935
ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
CID 65072383
methyl 2-formyl-3-(1-methylindol-3-yl)propanoate
CID 123858693
2-(dimethylamino)ethyl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400954
(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen
CID 177060885
6-[4-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]oxybutylamino]hexyl 2-hexyldecanoate
CID 177261459
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate (CID 58756850) is methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate is COC(=O)CCCCNC(=O)[C@@H](N)Cc1cn(C)c2ccccc12.
What is the InChIKey of methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate?
The InChIKey is MECCPIJAJXZYTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-21-12-13(14-7-3-4-8-16(14)21)11-15(19)18(23)20-10-6-5-9-17(22)24-2/h3-4,7-8,12,15H,5-6,9-11,19H2,1-2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate?
methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate has a molecular weight of 331.42 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate is sourced from PubChem (CID 58756850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).