3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate

C16H19N3O5 — CID 70535842

IUPAC3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
SMILESO.O=C1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)N1
InChIInChI=1S/C16H17N3O4.H2O/c20-14-6-5-12(18-14)15(21)19-13(16(22)23)7-9-8-17-11-4-2-1-3-10(9)11;/h1-4,8,12-13,17H,5-7H2,(H,18,20)(H,19,21)(H,22,23);1H2
InChIKeyKEZXIECMPNQJOG-UHFFFAOYSA-N
MW333.34 g/mol
LogP-0.27
Rot. Bonds5

About 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate

3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate (PubChem CID 70535842) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
PubChem CID70535842
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
SMILESO.O=C1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)N1
InChIInChI=1S/C16H17N3O4.H2O/c20-14-6-5-12(18-14)15(21)19-13(16(22)23)7-9-8-17-11-4-2-1-3-10(9)11;/h1-4,8,12-13,17H,5-7H2,(H,18,20)(H,19,21)(H,22,23);1H2
InChIKeyKEZXIECMPNQJOG-UHFFFAOYSA-N
XLogP-0.27
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70585786
6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid
CID 91746362
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 142761359
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 142700196
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 13013974
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 54320140

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate (CID 70535842) is 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate is O.O=C1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)N1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate?
The InChIKey is KEZXIECMPNQJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4.H2O/c20-14-6-5-12(18-14)15(21)19-13(16(22)23)7-9-8-17-11-4-2-1-3-10(9)11;/h1-4,8,12-13,17H,5-7H2,(H,18,20)(H,19,21)(H,22,23);1H2.
What are the key properties of 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate?
3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate has a molecular weight of 333.34 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate is sourced from PubChem (CID 70535842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).