2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid

C16H28N4O7 — CID 18233784

IUPAC2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C16H28N4O7/c1-7(2)5-11(16(26)27)20-14(24)9(4)18-15(25)10(6-12(21)22)19-13(23)8(3)17/h7-11H,5-6,17H2,1-4H3,(H,18,25)(H,19,23)(H,20,24)(H,21,22)(H,26,27)
InChIKeyFYOHSXSBVYXDQK-UHFFFAOYSA-N
MW388.42 g/mol
LogP-1.59
Rot. Bonds11

About 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid

2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18233784) has the molecular formula C16H28N4O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
PubChem CID18233784
Molecular FormulaC16H28N4O7
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C16H28N4O7/c1-7(2)5-11(16(26)27)20-14(24)9(4)18-15(25)10(6-12(21)22)19-13(23)8(3)17/h7-11H,5-6,17H2,1-4H3,(H,18,25)(H,19,23)(H,20,24)(H,21,22)(H,26,27)
InChIKeyFYOHSXSBVYXDQK-UHFFFAOYSA-N
XLogP-1.59
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18234583
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941602
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18236614
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18232887
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
CID 22703646
2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18233425

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18233784) is 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The InChIKey is FYOHSXSBVYXDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7/c1-7(2)5-11(16(26)27)20-14(24)9(4)18-15(25)10(6-12(21)22)19-13(23)8(3)17/h7-11H,5-6,17H2,1-4H3,(H,18,25)(H,19,23)(H,20,24)(H,21,22)(H,26,27).
What are the key properties of 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid?
2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 388.42 g/mol, XLogP of -1.59, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18233784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).