(2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid

C19H20N2O5 — CID 70319472

IUPAC(2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
SMILESO=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O)OCC1=CCCC=C1
InChIInChI=1S/C19H20N2O5/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/h2,4-9,14,16H,1,3,10-11H2,(H,20,22)(H,21,25)(H,23,24)/t14?,16-/m0/s1
InChIKeyGUIBQBXJLLCXJO-WMCAAGNKSA-N
MW356.38 g/mol
LogP2.57
Rot. Bonds6

About (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid

(2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid (PubChem CID 70319472) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
PubChem CID70319472
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
SMILESO=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O)OCC1=CCCC=C1
InChIInChI=1S/C19H20N2O5/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/h2,4-9,14,16H,1,3,10-11H2,(H,20,22)(H,21,25)(H,23,24)/t14?,16-/m0/s1
InChIKeyGUIBQBXJLLCXJO-WMCAAGNKSA-N
XLogP2.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 76625402
2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
CID 156740517
(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
2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]pentanedioic acid
CID 85274004
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 142085114
cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
CID 144572286
methyl 3-(2-oxo-1,3-dihydroindol-3-yl)propanoate
CID 14903583
methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11256738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid (CID 70319472) is (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid is O=C(N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O)OCC1=CCCC=C1.
What is the InChIKey of (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid?
The InChIKey is GUIBQBXJLLCXJO-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H20N2O5/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/h2,4-9,14,16H,1,3,10-11H2,(H,20,22)(H,21,25)(H,23,24)/t14?,16-/m0/s1.
What are the key properties of (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid?
(2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid is sourced from PubChem (CID 70319472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).