2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

C16H28N4O6 — CID 18490434

IUPAC2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)CN)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H28N4O6/c1-3-9(2)13(15(24)18-10(8-21)16(25)26)19-14(23)11-5-4-6-20(11)12(22)7-17/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,24)(H,19,23)(H,25,26)
InChIKeyVINYLIOVYZESAL-UHFFFAOYSA-N
MW372.42 g/mol
LogP-1.97
Rot. Bonds9

About 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18490434) has the molecular formula C16H28N4O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18490434
Molecular FormulaC16H28N4O6
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)CN)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H28N4O6/c1-3-9(2)13(15(24)18-10(8-21)16(25)26)19-14(23)11-5-4-6-20(11)12(22)7-17/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,24)(H,19,23)(H,25,26)
InChIKeyVINYLIOVYZESAL-UHFFFAOYSA-N
XLogP-1.97
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S,3S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 7408559
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18490438
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18490553
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 46944817
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19999313
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18742883
(2S)-1-[(2S,3S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 71347488
2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18490293
1-(2-aminoacetyl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 70338404
(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 46945554
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 71359446
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18490629

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 18490434) is 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)CN)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VINYLIOVYZESAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O6/c1-3-9(2)13(15(24)18-10(8-21)16(25)26)19-14(23)11-5-4-6-20(11)12(22)7-17/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,24)(H,19,23)(H,25,26).
What are the key properties of 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 372.42 g/mol, XLogP of -1.97, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18490434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).