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

C20H38N4O5 — CID 22702651

IUPAC2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H38N4O5/c1-8-12(6)16(19(27)23-15(11(4)5)20(28)29)24-17(25)13(7)22-18(26)14(21)9-10(2)3/h10-16H,8-9,21H2,1-7H3,(H,22,26)(H,23,27)(H,24,25)(H,28,29)
InChIKeyJZYLWWMPERCCBH-UHFFFAOYSA-N
MW414.55 g/mol
LogP0.62
Rot. Bonds12

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

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 22702651) has the molecular formula C20H38N4O5 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID22702651
Molecular FormulaC20H38N4O5
Molecular Weight414.55 g/mol
Exact Mass414.28
IUPAC Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H38N4O5/c1-8-12(6)16(19(27)23-15(11(4)5)20(28)29)24-17(25)13(7)22-18(26)14(21)9-10(2)3/h10-16H,8-9,21H2,1-7H3,(H,22,26)(H,23,27)(H,24,25)(H,28,29)
InChIKeyJZYLWWMPERCCBH-UHFFFAOYSA-N
XLogP0.62
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18254684
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702670
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22702637
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22706601
5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22702638
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 73345957
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11781595
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250113
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 22706258

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 22702651) is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is JZYLWWMPERCCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O5/c1-8-12(6)16(19(27)23-15(11(4)5)20(28)29)24-17(25)13(7)22-18(26)14(21)9-10(2)3/h10-16H,8-9,21H2,1-7H3,(H,22,26)(H,23,27)(H,24,25)(H,28,29).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 414.55 g/mol, XLogP of 0.62, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22702651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).