1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C22H22N4O4 — CID 67862499

IUPAC1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1.c1c[nH]cn1
InChIInChI=1S/C19H18N2O4.C3H4N2/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13;1-2-5-3-4-1/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23);1-3H,(H,4,5)/t17-;/m1./s1
InChIKeyQVWXBZKTXWBGRD-UNTBIKODSA-N
MW406.44 g/mol
LogP3.50
Rot. Bonds6

About 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 67862499) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID67862499
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1.c1c[nH]cn1
InChIInChI=1S/C19H18N2O4.C3H4N2/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13;1-2-5-3-4-1/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23);1-3H,(H,4,5)/t17-;/m1./s1
InChIKeyQVWXBZKTXWBGRD-UNTBIKODSA-N
XLogP3.50
TPSA120.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976
3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 3832057
(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15755326
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole
CID 67466558
(2S)-3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethoxycarbonylamino)propanoic acid
CID 54197269

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 67862499) is 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is QVWXBZKTXWBGRD-UNTBIKODSA-N. The full InChI is InChI=1S/C19H18N2O4.C3H4N2/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13;1-2-5-3-4-1/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23);1-3H,(H,4,5)/t17-;/m1./s1.
What are the key properties of 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 406.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67862499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).