3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid

C19H24N4O5 — CID 18223742

IUPAC3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1
InChIInChI=1S/C19H24N4O5/c24-10-16(19(27)28)23-18(26)15(22-17(25)14-6-3-7-20-14)8-11-9-21-13-5-2-1-4-12(11)13/h1-2,4-5,9,14-16,20-21,24H,3,6-8,10H2,(H,22,25)(H,23,26)(H,27,28)
InChIKeyVPBQDHMASPJHGY-UHFFFAOYSA-N
MW388.42 g/mol
LogP-0.49
Rot. Bonds8

About 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid

3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid (PubChem CID 18223742) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
PubChem CID18223742
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1
InChIInChI=1S/C19H24N4O5/c24-10-16(19(27)28)23-18(26)15(22-17(25)14-6-3-7-20-14)8-11-9-21-13-5-2-1-4-12(11)13/h1-2,4-5,9,14-16,20-21,24H,3,6-8,10H2,(H,22,25)(H,23,26)(H,27,28)
InChIKeyVPBQDHMASPJHGY-UHFFFAOYSA-N
XLogP-0.49
TPSA143.55 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457602
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 54320140
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 10147357
benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 90665281
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 102458353
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175930831
(2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 10306476
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18218555
(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 175887044
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 173062552
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 11512866

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid (CID 18223742) is 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid is O=C(O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1.
What is the InChIKey of 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is VPBQDHMASPJHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c24-10-16(19(27)28)23-18(26)15(22-17(25)14-6-3-7-20-14)8-11-9-21-13-5-2-1-4-12(11)13/h1-2,4-5,9,14-16,20-21,24H,3,6-8,10H2,(H,22,25)(H,23,26)(H,27,28).
What are the key properties of 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 388.42 g/mol, XLogP of -0.49, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18223742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).