(2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid

C17H17BrN4O3 — CID 102142998

IUPAC(2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C[C@H](NC(=O)Cc2c[nH]c3cc(Br)ccc23)C(=O)O)c1
InChIInChI=1S/C17H17BrN4O3/c1-22-8-12(20-9-22)6-15(17(24)25)21-16(23)4-10-7-19-14-5-11(18)2-3-13(10)14/h2-3,5,7-9,15,19H,4,6H2,1H3,(H,21,23)(H,24,25)/t15-/m0/s1
InChIKeyOBKWYMVCUIXFTP-HNNXBMFYSA-N
MW405.25 g/mol
LogP2.02
Rot. Bonds6

About (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid

(2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid (PubChem CID 102142998) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
PubChem CID102142998
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name(2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C[C@H](NC(=O)Cc2c[nH]c3cc(Br)ccc23)C(=O)O)c1
InChIInChI=1S/C17H17BrN4O3/c1-22-8-12(20-9-22)6-15(17(24)25)21-16(23)4-10-7-19-14-5-11(18)2-3-13(10)14/h2-3,5,7-9,15,19H,4,6H2,1H3,(H,21,23)(H,24,25)/t15-/m0/s1
InChIKeyOBKWYMVCUIXFTP-HNNXBMFYSA-N
XLogP2.02
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
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CID 154090472
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
(2R)-3-(1-methylimidazol-4-yl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 166310406
(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 21308673
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19176877
2-acetamido-3-(6-methoxy-1H-indol-3-yl)propanoic acid
CID 22309405
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
(2S)-2-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 99781258
(2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 99781259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid (CID 102142998) is (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid is Cn1cnc(C[C@H](NC(=O)Cc2c[nH]c3cc(Br)ccc23)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?
The InChIKey is OBKWYMVCUIXFTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-22-8-12(20-9-22)6-15(17(24)25)21-16(23)4-10-7-19-14-5-11(18)2-3-13(10)14/h2-3,5,7-9,15,19H,4,6H2,1H3,(H,21,23)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?
(2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid has a molecular weight of 405.25 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 102142998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).