2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

C18H30N6O9 — CID 22703286

IUPAC2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H30N6O9/c1-7(2)3-8(19)15(29)22-9(4-12(20)25)16(30)23-10(5-13(21)26)17(31)24-11(18(32)33)6-14(27)28/h7-11H,3-6,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33)
InChIKeyBTCVMYWRRMISJN-UHFFFAOYSA-N
MW474.47 g/mol
LogP-3.88
Rot. Bonds15

About 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 22703286) has the molecular formula C18H30N6O9 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
PubChem CID22703286
Molecular FormulaC18H30N6O9
Molecular Weight474.47 g/mol
Exact Mass474.21
IUPAC Name2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H30N6O9/c1-7(2)3-8(19)15(29)22-9(4-12(20)25)16(30)23-10(5-13(21)26)17(31)24-11(18(32)33)6-14(27)28/h7-11H,3-6,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33)
InChIKeyBTCVMYWRRMISJN-UHFFFAOYSA-N
XLogP-3.88
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 5-3.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 25002196
4-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22653337
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22704484
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
CID 22703646
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22703943
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18300385
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22702558
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 22704142
4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22653277
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 22703506
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18219428
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248302

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 22703286) is 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is BTCVMYWRRMISJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O9/c1-7(2)3-8(19)15(29)22-9(4-12(20)25)16(30)23-10(5-13(21)26)17(31)24-11(18(32)33)6-14(27)28/h7-11H,3-6,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33).
What are the key properties of 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 474.47 g/mol, XLogP of -3.88, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 22703286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).