3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid

C18H19N3O3S — CID 120519005

IUPAC3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCC(C)c1ncc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)s1
InChIInChI=1S/C18H19N3O3S/c1-10(2)17-20-9-15(25-17)16(22)21-14(18(23)24)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8-10,14,19H,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyHCOJAEFWQYIJPF-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.17
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid

3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid (PubChem CID 120519005) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
PubChem CID120519005
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCC(C)c1ncc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)s1
InChIInChI=1S/C18H19N3O3S/c1-10(2)17-20-9-15(25-17)16(22)21-14(18(23)24)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8-10,14,19H,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyHCOJAEFWQYIJPF-UHFFFAOYSA-N
XLogP3.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

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2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
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(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
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(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid
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(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
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(2R)-2-[(6-ethylpyrimidine-4-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 167798275
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid (CID 120519005) is 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid is CC(C)c1ncc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)s1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is HCOJAEFWQYIJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-10(2)17-20-9-15(25-17)16(22)21-14(18(23)24)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8-10,14,19H,7H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 357.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120519005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).