(2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid

C23H22N4O4 — CID 54560853

IUPAC(2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H22N4O4/c28-22(20-10-17-8-4-5-9-19(17)25-20)26-21(23(29)30)11-18-12-24-14-27(18)15-31-13-16-6-2-1-3-7-16/h1-10,12,14,21,25H,11,13,15H2,(H,26,28)(H,29,30)/t21-/m0/s1
InChIKeyZQLATNSFNKUILJ-NRFANRHFSA-N
MW418.45 g/mol
LogP2.96
Rot. Bonds9

About (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid

(2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid (PubChem CID 54560853) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
PubChem CID54560853
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H22N4O4/c28-22(20-10-17-8-4-5-9-19(17)25-20)26-21(23(29)30)11-18-12-24-14-27(18)15-31-13-16-6-2-1-3-7-16/h1-10,12,14,21,25H,11,13,15H2,(H,26,28)(H,29,30)/t21-/m0/s1
InChIKeyZQLATNSFNKUILJ-NRFANRHFSA-N
XLogP2.96
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962
(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
CID 22864502
4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
CID 20596038
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843
benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
CID 15068488
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid
CID 11305968
methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 44591981
(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid
CID 174753981
ethyl 2-[[2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 101132825
N-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-1H-indole-2-carboxamide
CID 54006478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid (CID 54560853) is (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid is O=C(N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid?
The InChIKey is ZQLATNSFNKUILJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-22(20-10-17-8-4-5-9-19(17)25-20)26-21(23(29)30)11-18-12-24-14-27(18)15-31-13-16-6-2-1-3-7-16/h1-10,12,14,21,25H,11,13,15H2,(H,26,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid?
(2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid has a molecular weight of 418.45 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 54560853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).