(2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid

C20H23N3O2 — CID 69213987

IUPAC(2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid
SMILESCC(C)Cc1cc2cccnc2n1-c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C20H23N3O2/c1-13(2)10-17-12-15-4-3-9-22-19(15)23(17)16-7-5-14(6-8-16)11-18(21)20(24)25/h3-9,12-13,18H,10-11,21H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyPKEVRNUQUAHHKT-SFHVURJKSA-N
MW337.42 g/mol
LogP3.18
Rot. Bonds6

About (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid (PubChem CID 69213987) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid
PubChem CID69213987
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid
SMILESCC(C)Cc1cc2cccnc2n1-c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C20H23N3O2/c1-13(2)10-17-12-15-4-3-9-22-19(15)23(17)16-7-5-14(6-8-16)11-18(21)20(24)25/h3-9,12-13,18H,10-11,21H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyPKEVRNUQUAHHKT-SFHVURJKSA-N
XLogP3.18
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid with MolForge

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Related Compounds

2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;2-hydroxypropanoic acid;hydrochloride
CID 158951284
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-(4-pyridazin-3-ylphenyl)propanoic acid
CID 172530060
(2R)-2-amino-3-pyrrolo[2,3-b]pyridin-1-ylpropanoic acid
CID 25324840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid (CID 69213987) is (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid is CC(C)Cc1cc2cccnc2n1-c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid?
The InChIKey is PKEVRNUQUAHHKT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13(2)10-17-12-15-4-3-9-22-19(15)23(17)16-7-5-14(6-8-16)11-18(21)20(24)25/h3-9,12-13,18H,10-11,21H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-(2-methylpropyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69213987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).