(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C16H19N3O4 — CID 69042546

IUPAC(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/t10?,12-,14-/m0/s1
InChIKeyXMEUQXQNFRSXLF-NVAMKISNSA-N
MW317.35 g/mol
LogP0.08
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 69042546) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID69042546
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/t10?,12-,14-/m0/s1
InChIKeyXMEUQXQNFRSXLF-NVAMKISNSA-N
XLogP0.08
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2,4-dimethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 114350949
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CID 107217230
(2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride
CID 119958095
2-amino-3-(1H-indol-3-yl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774384
(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,4R)-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104984416
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(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;gold
CID 175305655

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 69042546) is (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XMEUQXQNFRSXLF-NVAMKISNSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/t10?,12-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69042546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).