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

C16H28N4O6 — CID 18297152

IUPAC2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H28N4O6/c1-3-9(2)13(17)15(24)20-6-4-5-11(20)14(23)18-7-12(22)19-10(8-21)16(25)26/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,23)(H,19,22)(H,25,26)
InChIKeyFBBWUJFLIQVSGV-UHFFFAOYSA-N
MW372.42 g/mol
LogP-1.97
Rot. Bonds9

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

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 18297152) has the molecular formula C16H28N4O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID18297152
Molecular FormulaC16H28N4O6
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H28N4O6/c1-3-9(2)13(17)15(24)20-6-4-5-11(20)14(23)18-7-12(22)19-10(8-21)16(25)26/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,23)(H,19,22)(H,25,26)
InChIKeyFBBWUJFLIQVSGV-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

Analyze 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18297142
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 18297138
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 10533399
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 23277019
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18742856
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297154
4-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18297299
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18232493
2-[[6-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18297232
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
2-[[1-[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18294103
2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 101387541

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 18297152) is 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is FBBWUJFLIQVSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O6/c1-3-9(2)13(17)15(24)20-6-4-5-11(20)14(23)18-7-12(22)19-10(8-21)16(25)26/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,23)(H,19,22)(H,25,26).
What are the key properties of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]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-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18297152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).