2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid

C17H29N5O8 — CID 22655815

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O8/c1-3-8(2)14(22-15(27)9(18)6-11(19)23)16(28)20-7-12(24)21-10(17(29)30)4-5-13(25)26/h8-10,14H,3-7,18H2,1-2H3,(H2,19,23)(H,20,28)(H,21,24)(H,22,27)(H,25,26)(H,29,30)
InChIKeyWTOOWGSBEZOPEH-UHFFFAOYSA-N
MW431.45 g/mol
LogP-2.73
Rot. Bonds14

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 22655815) has the molecular formula C17H29N5O8 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID22655815
Molecular FormulaC17H29N5O8
Molecular Weight431.45 g/mol
Exact Mass431.20
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O8/c1-3-8(2)14(22-15(27)9(18)6-11(19)23)16(28)20-7-12(24)21-10(17(29)30)4-5-13(25)26/h8-10,14H,3-7,18H2,1-2H3,(H2,19,23)(H,20,28)(H,21,24)(H,22,27)(H,25,26)(H,29,30)
InChIKeyWTOOWGSBEZOPEH-UHFFFAOYSA-N
XLogP-2.73
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 5-2.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480503
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22653060
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 22656055
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]pentanedioic acid
CID 22655675
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22652262
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 22655975
4-amino-5-[[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265412
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22656255
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 11169923
2-[[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263401
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18480512

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid (CID 22655815) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is WTOOWGSBEZOPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8/c1-3-8(2)14(22-15(27)9(18)6-11(19)23)16(28)20-7-12(24)21-10(17(29)30)4-5-13(25)26/h8-10,14H,3-7,18H2,1-2H3,(H2,19,23)(H,20,28)(H,21,24)(H,22,27)(H,25,26)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 431.45 g/mol, XLogP of -2.73, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 22655815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).