3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C19H32N4O8 — CID 18502098

IUPAC3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C19H32N4O8/c1-4-9(2)14(20)17(28)21-11(8-13(25)26)18(29)23-7-5-6-12(23)16(27)22-15(10(3)24)19(30)31/h9-12,14-15,24H,4-8,20H2,1-3H3,(H,21,28)(H,22,27)(H,25,26)(H,30,31)
InChIKeyMNXCYULDVHLIJB-UHFFFAOYSA-N
MW444.49 g/mol
LogP-1.74
Rot. Bonds11

About 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 18502098) has the molecular formula C19H32N4O8 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID18502098
Molecular FormulaC19H32N4O8
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C19H32N4O8/c1-4-9(2)14(20)17(28)21-11(8-13(25)26)18(29)23-7-5-6-12(23)16(27)22-15(10(3)24)19(30)31/h9-12,14-15,24H,4-8,20H2,1-3H3,(H,21,28)(H,22,27)(H,25,26)(H,30,31)
InChIKeyMNXCYULDVHLIJB-UHFFFAOYSA-N
XLogP-1.74
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 11584230
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18746982
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18751380
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18297114
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18297068
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18297062
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18298076
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18500901
4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18234864
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18751013
(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 170924077

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 18502098) is 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is MNXCYULDVHLIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O8/c1-4-9(2)14(20)17(28)21-11(8-13(25)26)18(29)23-7-5-6-12(23)16(27)22-15(10(3)24)19(30)31/h9-12,14-15,24H,4-8,20H2,1-3H3,(H,21,28)(H,22,27)(H,25,26)(H,30,31).
What are the key properties of 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 444.49 g/mol, XLogP of -1.74, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18502098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).