2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid

C18H33N3O8 — CID 171340718

IUPAC2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
SMILESCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C.CC(=O)O
InChIInChI=1S/C16H29N3O6.C2H4O2/c1-8(2)6-11(14(22)19-13(9(3)4)16(24)25)18-15(23)12(7-20)17-10(5)21;1-2(3)4/h8-9,11-13,20H,6-7H2,1-5H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25);1H3,(H,3,4)
InChIKeyKPZYWMLSXUUVOQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP-0.67
Rot. Bonds10

About 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid

2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid (PubChem CID 171340718) has the molecular formula C18H33N3O8 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
PubChem CID171340718
Molecular FormulaC18H33N3O8
Molecular Weight419.48 g/mol
Exact Mass419.23
IUPAC Name2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
SMILESCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C.CC(=O)O
InChIInChI=1S/C16H29N3O6.C2H4O2/c1-8(2)6-11(14(22)19-13(9(3)4)16(24)25)18-15(23)12(7-20)17-10(5)21;1-2(3)4/h8-9,11-13,20H,6-7H2,1-5H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25);1H3,(H,3,4)
InChIKeyKPZYWMLSXUUVOQ-UHFFFAOYSA-N
XLogP-0.67
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18238748
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18236862
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
CID 10831362
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18260690
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18297615
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 134825719
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 22704358
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145458126
(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
CID 117064517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid?
The IUPAC name of 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid (CID 171340718) is 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid.
What is the SMILES notation for 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid?
The canonical SMILES for 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid is CC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C.CC(=O)O.
What is the InChIKey of 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid?
The InChIKey is KPZYWMLSXUUVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6.C2H4O2/c1-8(2)6-11(14(22)19-13(9(3)4)16(24)25)18-15(23)12(7-20)17-10(5)21;1-2(3)4/h8-9,11-13,20H,6-7H2,1-5H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25);1H3,(H,3,4).
What are the key properties of 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid?
2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid has a molecular weight of 419.48 g/mol, XLogP of -0.67, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid is sourced from PubChem (CID 171340718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).