(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid

C16H15N3O2 — CID 122499510

IUPAC(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cccc(-c3ccncc3)c12)C(=O)O
InChIInChI=1S/C16H15N3O2/c17-13(16(20)21)8-11-9-19-14-3-1-2-12(15(11)14)10-4-6-18-7-5-10/h1-7,9,13,19H,8,17H2,(H,20,21)/t13-/m0/s1
InChIKeyAYMSBKPUYIOUER-ZDUSSCGKSA-N
MW281.31 g/mol
LogP2.18
Rot. Bonds4

About (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid (PubChem CID 122499510) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid
PubChem CID122499510
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cccc(-c3ccncc3)c12)C(=O)O
InChIInChI=1S/C16H15N3O2/c17-13(16(20)21)8-11-9-19-14-3-1-2-12(15(11)14)10-4-6-18-7-5-10/h1-7,9,13,19H,8,17H2,(H,20,21)/t13-/m0/s1
InChIKeyAYMSBKPUYIOUER-ZDUSSCGKSA-N
XLogP2.18
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
CID 145142447
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451545
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid (CID 122499510) is (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2cccc(-c3ccncc3)c12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid?
The InChIKey is AYMSBKPUYIOUER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-13(16(20)21)8-11-9-19-14-3-1-2-12(15(11)14)10-4-6-18-7-5-10/h1-7,9,13,19H,8,17H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122499510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).