methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

C20H22N2O4 — CID 11256738

IUPACmethyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CC1CNc2ccccc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4/c1-25-19(23)18(11-15-12-21-17-10-6-5-9-16(15)17)22-20(24)26-13-14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3,(H,22,24)/t15?,18-/m0/s1
InChIKeyLOODUKNRIWOFBX-PKHIMPSTSA-N
MW354.41 g/mol
LogP3.05
Rot. Bonds6

About methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11256738) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11256738
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CC1CNc2ccccc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4/c1-25-19(23)18(11-15-12-21-17-10-6-5-9-16(15)17)22-20(24)26-13-14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3,(H,22,24)/t15?,18-/m0/s1
InChIKeyLOODUKNRIWOFBX-PKHIMPSTSA-N
XLogP3.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 124630636
benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 11256738) is methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CC1CNc2ccccc21)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LOODUKNRIWOFBX-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-19(23)18(11-15-12-21-17-10-6-5-9-16(15)17)22-20(24)26-13-14-7-3-2-4-8-14/h2-10,15,18,21H,11-13H2,1H3,(H,22,24)/t15?,18-/m0/s1.
What are the key properties of methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 354.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11256738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).