3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C19H18N2O5 — CID 76625402

IUPAC3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CC1C(=O)Nc2ccccc21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H18N2O5/c22-17-14(13-8-4-5-9-15(13)20-17)10-16(18(23)24)21-19(25)26-11-12-6-2-1-3-7-12/h1-9,14,16H,10-11H2,(H,20,22)(H,21,25)(H,23,24)
InChIKeyVIQVFWBSCSJFHT-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.49
Rot. Bonds6

About 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 76625402) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID76625402
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CC1C(=O)Nc2ccccc21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H18N2O5/c22-17-14(13-8-4-5-9-15(13)20-17)10-16(18(23)24)21-19(25)26-11-12-6-2-1-3-7-12/h1-9,14,16H,10-11H2,(H,20,22)(H,21,25)(H,23,24)
InChIKeyVIQVFWBSCSJFHT-UHFFFAOYSA-N
XLogP2.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
CID 70319472
(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 124630636
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
CID 54279840
3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104889539
methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11256738
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid
CID 11358319
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 76625402) is 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(CC1C(=O)Nc2ccccc21)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is VIQVFWBSCSJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-17-14(13-8-4-5-9-15(13)20-17)10-16(18(23)24)21-19(25)26-11-12-6-2-1-3-7-12/h1-9,14,16H,10-11H2,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 76625402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).