3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid

C22H24N2O4 — CID 14559463

IUPAC3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1ccc2c(c1)c(C(C)C(NC(=O)OCc1ccccc1)C(=O)O)cn2C
InChIInChI=1S/C22H24N2O4/c1-14-9-10-19-17(11-14)18(12-24(19)3)15(2)20(21(25)26)23-22(27)28-13-16-7-5-4-6-8-16/h4-12,15,20H,13H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyHKTVXUCJOHETJS-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.97
Rot. Bonds6

About 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid

3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 14559463) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID14559463
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1ccc2c(c1)c(C(C)C(NC(=O)OCc1ccccc1)C(=O)O)cn2C
InChIInChI=1S/C22H24N2O4/c1-14-9-10-19-17(11-14)18(12-24(19)3)15(2)20(21(25)26)23-22(27)28-13-16-7-5-4-6-8-16/h4-12,15,20H,13H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyHKTVXUCJOHETJS-UHFFFAOYSA-N
XLogP3.97
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate
CID 171857330
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
methyl (2R,3R)-3-(1,2-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
CID 14152083
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid (CID 14559463) is 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid is Cc1ccc2c(c1)c(C(C)C(NC(=O)OCc1ccccc1)C(=O)O)cn2C.
What is the InChIKey of 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is HKTVXUCJOHETJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-9-10-19-17(11-14)18(12-24(19)3)15(2)20(21(25)26)23-22(27)28-13-16-7-5-4-6-8-16/h4-12,15,20H,13H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid?
3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylindol-3-yl)-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 14559463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).