benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate

C23H26N2O4 — CID 155115353

IUPACbenzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)OCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c24-20(14-18-15-25-21-11-5-4-10-19(18)21)23(27)28-13-7-6-12-22(26)29-16-17-8-2-1-3-9-17/h1-5,8-11,15,20,25H,6-7,12-14,16,24H2
InChIKeyFRVJPXKZAZHALV-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.49
Rot. Bonds10

About benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate

benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate (PubChem CID 155115353) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate.

Molecular Properties

Compound Namebenzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate
PubChem CID155115353
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)OCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c24-20(14-18-15-25-21-11-5-4-10-19(18)21)23(27)28-13-7-6-12-22(26)29-16-17-8-2-1-3-9-17/h1-5,8-11,15,20,25H,6-7,12-14,16,24H2
InChIKeyFRVJPXKZAZHALV-UHFFFAOYSA-N
XLogP3.49
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.49
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

benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 16720427
4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 139681771
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
3-methoxypropyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911563
4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911579
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate
CID 54257862
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate?
The IUPAC name of benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate (CID 155115353) is benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate.
What is the SMILES notation for benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate?
The canonical SMILES for benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate is NC(Cc1c[nH]c2ccccc12)C(=O)OCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate?
The InChIKey is FRVJPXKZAZHALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c24-20(14-18-15-25-21-11-5-4-10-19(18)21)23(27)28-13-7-6-12-22(26)29-16-17-8-2-1-3-9-17/h1-5,8-11,15,20,25H,6-7,12-14,16,24H2.
What are the key properties of benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate?
benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate has a molecular weight of 394.47 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate is sourced from PubChem (CID 155115353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).