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

C18H30N4O9 — CID 18502605

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

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

2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid (PubChem CID 18502605) has the molecular formula C18H30N4O9 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid
PubChem CID18502605
Molecular FormulaC18H30N4O9
Molecular Weight446.46 g/mol
Exact Mass446.20
IUPAC Name2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H30N4O9/c1-4-8(2)14(19)17(29)21-10(5-6-12(23)24)16(28)20-9(3)15(27)22-11(18(30)31)7-13(25)26/h8-11,14H,4-7,19H2,1-3H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26)(H,30,31)
InChIKeyHSFHXDFMZZKAGM-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-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18502703
(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 145456125
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18501925
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18500807
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18502620
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18293932
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanedioic acid
CID 7009625
4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18501404
5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18500650
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18502685
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18262561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid (CID 18502605) is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid is CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid?
The InChIKey is HSFHXDFMZZKAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O9/c1-4-8(2)14(19)17(29)21-10(5-6-12(23)24)16(28)20-9(3)15(27)22-11(18(30)31)7-13(25)26/h8-11,14H,4-7,19H2,1-3H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26)(H,30,31).
What are the key properties of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid?
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic 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-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 18502605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).