2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid

C14H26N4O5 — CID 18232769

IUPAC2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(C)N)C(=O)NCC(=O)O
InChIInChI=1S/C14H26N4O5/c1-5-7(2)11(14(23)16-6-10(19)20)18-13(22)9(4)17-12(21)8(3)15/h7-9,11H,5-6,15H2,1-4H3,(H,16,23)(H,17,21)(H,18,22)(H,19,20)
InChIKeyYBSFDKKZYDYONJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP-1.43
Rot. Bonds9

About 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 18232769) has the molecular formula C14H26N4O5 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid
PubChem CID18232769
Molecular FormulaC14H26N4O5
Molecular Weight330.39 g/mol
Exact Mass330.19
IUPAC Name2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(C)N)C(=O)NCC(=O)O
InChIInChI=1S/C14H26N4O5/c1-5-7(2)11(14(23)16-6-10(19)20)18-13(22)9(4)17-12(21)8(3)15/h7-9,11H,5-6,15H2,1-4H3,(H,16,23)(H,17,21)(H,18,22)(H,19,20)
InChIKeyYBSFDKKZYDYONJ-UHFFFAOYSA-N
XLogP-1.43
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid
CID 18745284
2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175696593
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250104
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18233561
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 100953040
(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175745280
2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18221046
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18233163
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18222856
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 22702445
2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
CID 102243383

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid (CID 18232769) is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(C)N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is YBSFDKKZYDYONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O5/c1-5-7(2)11(14(23)16-6-10(19)20)18-13(22)9(4)17-12(21)8(3)15/h7-9,11H,5-6,15H2,1-4H3,(H,16,23)(H,17,21)(H,18,22)(H,19,20).
What are the key properties of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid?
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 330.39 g/mol, XLogP of -1.43, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18232769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).