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

C18H18N2O2 — CID 7016092

IUPACbenzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O2/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17/h1-9,11,16,20H,10,12,19H2/t16-/m0/s1
InChIKeyTYQYRKDGHAPZRF-INIZCTEOSA-N
MW294.35 g/mol
LogP2.78
Rot. Bonds5

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

benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 7016092) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID7016092
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namebenzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O2/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17/h1-9,11,16,20H,10,12,19H2/t16-/m0/s1
InChIKeyTYQYRKDGHAPZRF-INIZCTEOSA-N
XLogP2.78
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 7016092) is benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is TYQYRKDGHAPZRF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O2/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17/h1-9,11,16,20H,10,12,19H2/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 294.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7016092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).