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

C18H34N4O6 — CID 22702666

IUPAC2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H34N4O6/c1-9(2)6-12(19)16(25)20-11(5)15(24)21-13(7-10(3)4)17(26)22-14(8-23)18(27)28/h9-14,23H,6-8,19H2,1-5H3,(H,20,25)(H,21,24)(H,22,26)(H,27,28)
InChIKeyGEGBWIDUNPSTKM-UHFFFAOYSA-N
MW402.49 g/mol
LogP-1.04
Rot. Bonds12

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

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 22702666) has the molecular formula C18H34N4O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID22702666
Molecular FormulaC18H34N4O6
Molecular Weight402.49 g/mol
Exact Mass402.25
IUPAC Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H34N4O6/c1-9(2)6-12(19)16(25)20-11(5)15(24)21-13(7-10(3)4)17(26)22-14(8-23)18(27)28/h9-14,23H,6-8,19H2,1-5H3,(H,20,25)(H,21,24)(H,22,26)(H,27,28)
InChIKeyGEGBWIDUNPSTKM-UHFFFAOYSA-N
XLogP-1.04
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 22702765
2-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 22702472
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 25120391
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 18300335
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22704255
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 138911104
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18223989
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride
CID 122235943
2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid
CID 18692919
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299
3-amino-4-[[1-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250571
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 22702537

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 22702666) is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is GEGBWIDUNPSTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O6/c1-9(2)6-12(19)16(25)20-11(5)15(24)21-13(7-10(3)4)17(26)22-14(8-23)18(27)28/h9-14,23H,6-8,19H2,1-5H3,(H,20,25)(H,21,24)(H,22,26)(H,27,28).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 402.49 g/mol, XLogP of -1.04, 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-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22702666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).