2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid

C18H31N3O6 — CID 4868836

IUPAC2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NCC1CCC(C(=O)NC(CC(=O)O)C(=O)O)CC1
InChIInChI=1S/C18H31N3O6/c1-10(2)7-13(19)17(25)20-9-11-3-5-12(6-4-11)16(24)21-14(18(26)27)8-15(22)23/h10-14H,3-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)
InChIKeyHMCNDXUJSPJJJA-UHFFFAOYSA-N
MW385.46 g/mol
LogP0.33
Rot. Bonds10

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

2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid (PubChem CID 4868836) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid
PubChem CID4868836
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Name2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NCC1CCC(C(=O)NC(CC(=O)O)C(=O)O)CC1
InChIInChI=1S/C18H31N3O6/c1-10(2)7-13(19)17(25)20-9-11-3-5-12(6-4-11)16(24)21-14(18(26)27)8-15(22)23/h10-14H,3-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)
InChIKeyHMCNDXUJSPJJJA-UHFFFAOYSA-N
XLogP0.33
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride
CID 52994221
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 52994219
[(2S)-1-[[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 44665030
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 52994209
[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 44666356
4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 4838632
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994210
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 7096607

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid (CID 4868836) is 2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NCC1CCC(C(=O)NC(CC(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid?
The InChIKey is HMCNDXUJSPJJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-10(2)7-13(19)17(25)20-9-11-3-5-12(6-4-11)16(24)21-14(18(26)27)8-15(22)23/h10-14H,3-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27).
What are the key properties of 2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid?
2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid has a molecular weight of 385.46 g/mol, XLogP of 0.33, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid is sourced from PubChem (CID 4868836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).