ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate

C22H25N3O3 — CID 54408165

IUPACethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O3/c1-2-28-21(26)15-25(14-16-8-4-3-5-9-16)22(27)19(23)12-17-13-24-20-11-7-6-10-18(17)20/h3-11,13,19,24H,2,12,14-15,23H2,1H3/t19-/m1/s1
InChIKeyVSFKILSMTWFMKE-LJQANCHMSA-N
MW379.46 g/mol
LogP2.63
Rot. Bonds8

About ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate

ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate (PubChem CID 54408165) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate
PubChem CID54408165
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O3/c1-2-28-21(26)15-25(14-16-8-4-3-5-9-16)22(27)19(23)12-17-13-24-20-11-7-6-10-18(17)20/h3-11,13,19,24H,2,12,14-15,23H2,1H3/t19-/m1/s1
InChIKeyVSFKILSMTWFMKE-LJQANCHMSA-N
XLogP2.63
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate
CID 67938029
(2S)-2-amino-3-(1H-indol-3-yl)-N,N-di(propan-2-yl)propanamide
CID 59904522
benzyl 2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-phenylmethoxycarbonylamino]phenyl]acetate
CID 54257862
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
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
benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
CID 174669600
(2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119956104

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate?
The IUPAC name of ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate (CID 54408165) is ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)[C@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate?
The InChIKey is VSFKILSMTWFMKE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-28-21(26)15-25(14-16-8-4-3-5-9-16)22(27)19(23)12-17-13-24-20-11-7-6-10-18(17)20/h3-11,13,19,24H,2,12,14-15,23H2,1H3/t19-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate?
ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate has a molecular weight of 379.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate is sourced from PubChem (CID 54408165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).