2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C18H30N4O9 — CID 18233979

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H30N4O9/c1-8(2)6-11(16(28)20-10(18(30)31)4-5-13(23)24)22-17(29)12(7-14(25)26)21-15(27)9(3)19/h8-12H,4-7,19H2,1-3H3,(H,20,28)(H,21,27)(H,22,29)(H,23,24)(H,25,26)(H,30,31)
InChIKeyBCFMESAYLBCJNL-UHFFFAOYSA-N
MW446.46 g/mol
LogP-1.74
Rot. Bonds14

About 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18233979) has the molecular formula C18H30N4O9 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
PubChem CID18233979
Molecular FormulaC18H30N4O9
Molecular Weight446.46 g/mol
Exact Mass446.20
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H30N4O9/c1-8(2)6-11(16(28)20-10(18(30)31)4-5-13(23)24)22-17(29)12(7-14(25)26)21-15(27)9(3)19/h8-12H,4-7,19H2,1-3H3,(H,20,28)(H,21,27)(H,22,29)(H,23,24)(H,25,26)(H,30,31)
InChIKeyBCFMESAYLBCJNL-UHFFFAOYSA-N
XLogP-1.74
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-1.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233579
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18236614
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18236868
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18236770
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145453616
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18233439
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18234583
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18486141
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175912300

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 18233979) is 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is BCFMESAYLBCJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O9/c1-8(2)6-11(16(28)20-10(18(30)31)4-5-13(23)24)22-17(29)12(7-14(25)26)21-15(27)9(3)19/h8-12H,4-7,19H2,1-3H3,(H,20,28)(H,21,27)(H,22,29)(H,23,24)(H,25,26)(H,30,31).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 446.46 g/mol, XLogP of -1.74, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18233979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).