2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C17H28N4O9 — CID 18236614

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O9/c1-7(2)4-9(19-14(26)8(3)18)15(27)20-10(5-12(22)23)16(28)21-11(17(29)30)6-13(24)25/h7-11H,4-6,18H2,1-3H3,(H,19,26)(H,20,27)(H,21,28)(H,22,23)(H,24,25)(H,29,30)
InChIKeyGHBSKQGCIYSCNS-UHFFFAOYSA-N
MW432.43 g/mol
LogP-2.13
Rot. Bonds13

About 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 18236614) has the molecular formula C17H28N4O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID18236614
Molecular FormulaC17H28N4O9
Molecular Weight432.43 g/mol
Exact Mass432.19
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O9/c1-7(2)4-9(19-14(26)8(3)18)15(27)20-10(5-12(22)23)16(28)21-11(17(29)30)6-13(24)25/h7-11H,4-6,18H2,1-3H3,(H,19,26)(H,20,27)(H,21,28)(H,22,23)(H,24,25)(H,29,30)
InChIKeyGHBSKQGCIYSCNS-UHFFFAOYSA-N
XLogP-2.13
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 5-2.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233979
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941602
2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18233784
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18236768
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18233425
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233579

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 18236614) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C(C)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is GHBSKQGCIYSCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O9/c1-7(2)4-9(19-14(26)8(3)18)15(27)20-10(5-12(22)23)16(28)21-11(17(29)30)6-13(24)25/h7-11H,4-6,18H2,1-3H3,(H,19,26)(H,20,27)(H,21,28)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 432.43 g/mol, XLogP of -2.13, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18236614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).