2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

C18H34N4O7 — CID 18300641

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C18H34N4O7/c1-5-10(4)14(18(28)29)22-17(27)13(8-24)21-16(26)12(7-23)20-15(25)11(19)6-9(2)3/h9-14,23-24H,5-8,19H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)(H,28,29)
InChIKeyGOEQZBVVSDRJQG-UHFFFAOYSA-N
MW418.49 g/mol
LogP-2.07
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18300641) has the molecular formula C18H34N4O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID18300641
Molecular FormulaC18H34N4O7
Molecular Weight418.49 g/mol
Exact Mass418.24
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C18H34N4O7/c1-5-10(4)14(18(28)29)22-17(27)13(8-24)21-16(26)12(7-23)20-15(25)11(19)6-9(2)3/h9-14,23-24H,5-8,19H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)(H,28,29)
InChIKeyGOEQZBVVSDRJQG-UHFFFAOYSA-N
XLogP-2.07
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 5-2.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18300721
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22706335
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22706601
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18222055
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 22705528
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18220044
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18252679
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 145456519
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22704548
2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18222092
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22656279

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (CID 18300641) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is GOEQZBVVSDRJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O7/c1-5-10(4)14(18(28)29)22-17(27)13(8-24)21-16(26)12(7-23)20-15(25)11(19)6-9(2)3/h9-14,23-24H,5-8,19H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 418.49 g/mol, XLogP of -2.07, 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-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18300641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).