methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate

C20H21N3O3 — CID 67938029

IUPACmethyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)[C@H](N)Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-26-19(24)13-23(15-7-3-2-4-8-15)20(25)17(21)11-14-12-22-18-10-6-5-9-16(14)18/h2-10,12,17,22H,11,13,21H2,1H3/t17-/m1/s1
InChIKeyDYVNGPGANRINFV-QGZVFWFLSA-N
MW351.41 g/mol
LogP2.24
Rot. Bonds6

About methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate

methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate (PubChem CID 67938029) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate
PubChem CID67938029
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)[C@H](N)Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-26-19(24)13-23(15-7-3-2-4-8-15)20(25)17(21)11-14-12-22-18-10-6-5-9-16(14)18/h2-10,12,17,22H,11,13,21H2,1H3/t17-/m1/s1
InChIKeyDYVNGPGANRINFV-QGZVFWFLSA-N
XLogP2.24
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-N,N-di(propan-2-yl)propanamide
CID 59904522
methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride
CID 91978993
(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
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CID 54408165
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate?
The IUPAC name of methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate (CID 67938029) is methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate.
What is the SMILES notation for methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate?
The canonical SMILES for methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate is COC(=O)CN(C(=O)[C@H](N)Cc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate?
The InChIKey is DYVNGPGANRINFV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-26-19(24)13-23(15-7-3-2-4-8-15)20(25)17(21)11-14-12-22-18-10-6-5-9-16(14)18/h2-10,12,17,22H,11,13,21H2,1H3/t17-/m1/s1.
What are the key properties of methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate?
methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate has a molecular weight of 351.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]anilino)acetate is sourced from PubChem (CID 67938029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).