2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

C17H31N5O6 — CID 22336890

IUPAC2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)C(N)C(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C17H31N5O6/c1-9(2)5-11(22-17(28)15(18)10(3)4)16(27)21-7-13(24)19-6-12(23)20-8-14(25)26/h9-11,15H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,27)(H,22,28)(H,25,26)
InChIKeyQMZUXOGQPPFTOA-UHFFFAOYSA-N
MW401.46 g/mol
LogP-2.07
Rot. Bonds12

About 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 22336890) has the molecular formula C17H31N5O6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID22336890
Molecular FormulaC17H31N5O6
Molecular Weight401.46 g/mol
Exact Mass401.23
IUPAC Name2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)C(N)C(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C17H31N5O6/c1-9(2)5-11(22-17(28)15(18)10(3)4)16(27)21-7-13(24)19-6-12(23)20-8-14(25)26/h9-11,15H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,27)(H,22,28)(H,25,26)
InChIKeyQMZUXOGQPPFTOA-UHFFFAOYSA-N
XLogP-2.07
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 145457797
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18232414
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 102528239
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 18244638
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 22655078
2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
CID 162358421
2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]acetic acid
CID 18232429

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 22336890) is 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is CC(C)CC(NC(=O)C(N)C(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is QMZUXOGQPPFTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6/c1-9(2)5-11(22-17(28)15(18)10(3)4)16(27)21-7-13(24)19-6-12(23)20-8-14(25)26/h9-11,15H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,27)(H,22,28)(H,25,26).
What are the key properties of 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 401.46 g/mol, XLogP of -2.07, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 22336890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).