2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C16H28N4O8 — CID 18294510

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O8/c1-3-8(2)13(17)15(26)18-6-11(22)19-10(7-21)14(25)20-9(16(27)28)4-5-12(23)24/h8-10,13,21H,3-7,17H2,1-2H3,(H,18,26)(H,19,22)(H,20,25)(H,23,24)(H,27,28)
InChIKeyUCCNUULOWLHWTK-UHFFFAOYSA-N
MW404.42 g/mol
LogP-2.61
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 18294510) has the molecular formula C16H28N4O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID18294510
Molecular FormulaC16H28N4O8
Molecular Weight404.42 g/mol
Exact Mass404.19
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O8/c1-3-8(2)13(17)15(26)18-6-11(22)19-10(7-21)14(25)20-9(16(27)28)4-5-12(23)24/h8-10,13,21H,3-7,17H2,1-2H3,(H,18,26)(H,19,22)(H,20,25)(H,23,24)(H,27,28)
InChIKeyUCCNUULOWLHWTK-UHFFFAOYSA-N
XLogP-2.61
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 5-2.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 18293954
(2S)-5-amino-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145456145
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 25168841
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanedioic acid
CID 7009625
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18294278
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87619406
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18297507
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18294518
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18296904
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18293561
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18293720

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 18294510) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is CCC(C)C(N)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is UCCNUULOWLHWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8/c1-3-8(2)13(17)15(26)18-6-11(22)19-10(7-21)14(25)20-9(16(27)28)4-5-12(23)24/h8-10,13,21H,3-7,17H2,1-2H3,(H,18,26)(H,19,22)(H,20,25)(H,23,24)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 404.42 g/mol, XLogP of -2.61, 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-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18294510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).