(2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid

C17H15N5O2 — CID 164887592

IUPAC(2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2[nH]ccc12
InChIInChI=1S/C17H15N5O2/c23-17(24)14(7-10-8-19-13-4-2-1-3-11(10)13)22-16-12-5-6-18-15(12)20-9-21-16/h1-6,8-9,14,19H,7H2,(H,23,24)(H2,18,20,21,22)/t14-/m0/s1
InChIKeyNOYXATOHIUTWQW-AWEZNQCLSA-N
MW321.34 g/mol
LogP2.55
Rot. Bonds5

About (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid

(2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid (PubChem CID 164887592) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid
PubChem CID164887592
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2[nH]ccc12
InChIInChI=1S/C17H15N5O2/c23-17(24)14(7-10-8-19-13-4-2-1-3-11(10)13)22-16-12-5-6-18-15(12)20-9-21-16/h1-6,8-9,14,19H,7H2,(H,23,24)(H2,18,20,21,22)/t14-/m0/s1
InChIKeyNOYXATOHIUTWQW-AWEZNQCLSA-N
XLogP2.55
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid with MolForge

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Related Compounds

His-Trp
CID 7009650
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CID 7000165
(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15958172
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45487861
Methyl 2-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-9-yl}acetate
CID 46225270
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
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CID 88944290
Histidinyl-Tryptophan
CID 6539217
7-Aza-L-tryptophan, 21
CID 70702083
(S)-2-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)-propionic acid
CID 1076120

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid (CID 164887592) is (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2[nH]ccc12.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid?
The InChIKey is NOYXATOHIUTWQW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15N5O2/c23-17(24)14(7-10-8-19-13-4-2-1-3-11(10)13)22-16-12-5-6-18-15(12)20-9-21-16/h1-6,8-9,14,19H,7H2,(H,23,24)(H2,18,20,21,22)/t14-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid is sourced from PubChem (CID 164887592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).