2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C15H23N5O5 — CID 18223715

IUPAC2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(O)C(NC(=O)C1CCCN1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H23N5O5/c1-8(21)12(20-13(22)10-3-2-4-17-10)14(23)19-11(15(24)25)5-9-6-16-7-18-9/h6-8,10-12,17,21H,2-5H2,1H3,(H,16,18)(H,19,23)(H,20,22)(H,24,25)
InChIKeyGBUNEGKQPSAMNK-UHFFFAOYSA-N
MW353.38 g/mol
LogP-1.86
Rot. Bonds8

About 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18223715) has the molecular formula C15H23N5O5 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18223715
Molecular FormulaC15H23N5O5
Molecular Weight353.38 g/mol
Exact Mass353.17
IUPAC Name2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(O)C(NC(=O)C1CCCN1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H23N5O5/c1-8(21)12(20-13(22)10-3-2-4-17-10)14(23)19-11(15(24)25)5-9-6-16-7-18-9/h6-8,10-12,17,21H,2-5H2,1H3,(H,16,18)(H,19,23)(H,20,22)(H,24,25)
InChIKeyGBUNEGKQPSAMNK-UHFFFAOYSA-N
XLogP-1.86
TPSA156.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 102094819
3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
CID 18223502
(2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 71422927
3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223661
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175946508
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
6-amino-2-[[3-(1H-imidazol-5-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]hexanoic acid;copper
CID 67545897
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175744841
(4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175736115
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71555665
(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 145457584
tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate
CID 131711841

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18223715) is 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(O)C(NC(=O)C1CCCN1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GBUNEGKQPSAMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O5/c1-8(21)12(20-13(22)10-3-2-4-17-10)14(23)19-11(15(24)25)5-9-6-16-7-18-9/h6-8,10-12,17,21H,2-5H2,1H3,(H,16,18)(H,19,23)(H,20,22)(H,24,25).
What are the key properties of 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 353.38 g/mol, XLogP of -1.86, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18223715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).