methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride

C14H18ClN3O3 — CID 91978993

IUPACmethyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-20-13(18)8-17-14(19)11(15)6-9-7-16-12-5-3-2-4-10(9)12;/h2-5,7,11,16H,6,8,15H2,1H3,(H,17,19);1H/t11-;/m0./s1
InChIKeyYVAMNDGBWJFAPN-MERQFXBCSA-N
MW311.77 g/mol
LogP0.75
Rot. Bonds5

About methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride

methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride (PubChem CID 91978993) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride
PubChem CID91978993
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Namemethyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C14H17N3O3.ClH/c1-20-13(18)8-17-14(19)11(15)6-9-7-16-12-5-3-2-4-10(9)12;/h2-5,7,11,16H,6,8,15H2,1H3,(H,17,19);1H/t11-;/m0./s1
InChIKeyYVAMNDGBWJFAPN-MERQFXBCSA-N
XLogP0.75
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxy-2-methylpropyl)propanamide;hydrochloride
CID 119957472
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methylprop-2-enyl)propanamide
CID 104940105
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 83324335
(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide
CID 119956154
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxypropyl)propanamide
CID 102694962
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956375
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
methyl (2S)-2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 25197695
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 19944990
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912
2-amino-N-(3-hydroxy-2,2-dimethylpropyl)-3-(1H-indol-3-yl)propanamide
CID 114350846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride (CID 91978993) is methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride is COC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride?
The InChIKey is YVAMNDGBWJFAPN-MERQFXBCSA-N. The full InChI is InChI=1S/C14H17N3O3.ClH/c1-20-13(18)8-17-14(19)11(15)6-9-7-16-12-5-3-2-4-10(9)12;/h2-5,7,11,16H,6,8,15H2,1H3,(H,17,19);1H/t11-;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride?
methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride is sourced from PubChem (CID 91978993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).