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

C18H34N4O6 — CID 22706346

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

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 22706346) 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]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
PubChem CID22706346
Molecular FormulaC18H34N4O6
Molecular Weight402.49 g/mol
Exact Mass402.25
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)NCC(=O)O)C(C)O
InChIInChI=1S/C18H34N4O6/c1-6-10(4)14(21-16(26)12(19)7-9(2)3)18(28)22-15(11(5)23)17(27)20-8-13(24)25/h9-12,14-15,23H,6-8,19H2,1-5H3,(H,20,27)(H,21,26)(H,22,28)(H,24,25)
InChIKeyHJSMGCXZTOWPGI-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]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18301059
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22706086
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 22703430
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 59035378
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 101128246
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18300819
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22706344
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid
CID 22706246
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250104
(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175745280
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22703839

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 22706346) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)NCC(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The InChIKey is HJSMGCXZTOWPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O6/c1-6-10(4)14(21-16(26)12(19)7-9(2)3)18(28)22-15(11(5)23)17(27)20-8-13(24)25/h9-12,14-15,23H,6-8,19H2,1-5H3,(H,20,27)(H,21,26)(H,22,28)(H,24,25).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic 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]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 22706346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).