2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid

C17H30N4O6 — CID 18742710

IUPAC2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O
InChIInChI=1S/C17H30N4O6/c1-4-9(2)13(17(26)27)20-14(23)10(3)19-15(24)12-6-5-7-21(12)16(25)11(18)8-22/h9-13,22H,4-8,18H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)
InChIKeyJMXPHYUCMUQCBE-UHFFFAOYSA-N
MW386.45 g/mol
LogP-1.58
Rot. Bonds9

About 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid

2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 18742710) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
PubChem CID18742710
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Name2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O
InChIInChI=1S/C17H30N4O6/c1-4-9(2)13(17(26)27)20-14(23)10(3)19-15(24)12-6-5-7-21(12)16(25)11(18)8-22/h9-13,22H,4-8,18H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)
InChIKeyJMXPHYUCMUQCBE-UHFFFAOYSA-N
XLogP-1.58
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18260081
2-[[6-amino-2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18742930
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742895
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18300126
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18748972
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18742888
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18742883
2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18254375
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11650774
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18298076
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18742870
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22698505

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid (CID 18742710) is 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)O.
What is the InChIKey of 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid?
The InChIKey is JMXPHYUCMUQCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O6/c1-4-9(2)13(17(26)27)20-14(23)10(3)19-15(24)12-6-5-7-21(12)16(25)11(18)8-22/h9-13,22H,4-8,18H2,1-3H3,(H,19,24)(H,20,23)(H,26,27).
What are the key properties of 2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid?
2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 386.45 g/mol, XLogP of -1.58, 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-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 18742710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).