4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C15H21N3O2 — CID 139681771

IUPAC4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESNCCCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H21N3O2/c16-7-3-4-8-20-15(19)13(17)9-11-10-18-14-6-2-1-5-12(11)14/h1-2,5-6,10,13,18H,3-4,7-9,16-17H2/t13-/m0/s1
InChIKeyQSBOEEOLSRACSP-ZDUSSCGKSA-N
MW275.35 g/mol
LogP1.32
Rot. Bonds7

About 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 139681771) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID139681771
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESNCCCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H21N3O2/c16-7-3-4-8-20-15(19)13(17)9-11-10-18-14-6-2-1-5-12(11)14/h1-2,5-6,10,13,18H,3-4,7-9,16-17H2/t13-/m0/s1
InChIKeyQSBOEEOLSRACSP-ZDUSSCGKSA-N
XLogP1.32
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 16720427
benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate
CID 155115353
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 139681771) is 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is NCCCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is QSBOEEOLSRACSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-7-3-4-8-20-15(19)13(17)9-11-10-18-14-6-2-1-5-12(11)14/h1-2,5-6,10,13,18H,3-4,7-9,16-17H2/t13-/m0/s1.
What are the key properties of 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 275.35 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 139681771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).