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

C17H28N4O9 — CID 22703646

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

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

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid (PubChem CID 22703646) has the molecular formula C17H28N4O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
PubChem CID22703646
Molecular FormulaC17H28N4O9
Molecular Weight432.43 g/mol
Exact Mass432.19
IUPAC Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O9/c1-7(2)4-9(18)15(27)20-10(5-12(22)23)16(28)19-8(3)14(26)21-11(17(29)30)6-13(24)25/h7-11H,4-6,18H2,1-3H3,(H,19,28)(H,20,27)(H,21,26)(H,22,23)(H,24,25)(H,29,30)
InChIKeyUSZKHZAMXDYBIQ-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-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid with MolForge

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Related Compounds

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 22703648
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
CID 22617404
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid
CID 22656073
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22703943
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22703286
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22702558
4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22653277
2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]pentanedioic acid
CID 18221982
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18219428
2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18246557
2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18233784
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 22702765

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid (CID 22703646) is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid?
The InChIKey is USZKHZAMXDYBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O9/c1-7(2)4-9(18)15(27)20-10(5-12(22)23)16(28)19-8(3)14(26)21-11(17(29)30)6-13(24)25/h7-11H,4-6,18H2,1-3H3,(H,19,28)(H,20,27)(H,21,26)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid?
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]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-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 22703646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).