(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate

C18H33N3O4 — CID 7096902

IUPAC(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H]([NH3+])C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1
InChIInChI=1S/C18H33N3O4/c1-10(2)14(19)17(23)20-9-12-5-7-13(8-6-12)16(22)21-15(11(3)4)18(24)25/h10-15H,5-9,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14-,15-/m1/s1
InChIKeyTUWPUOCSWFVTOY-NEXFUWMNSA-N
MW355.48 g/mol
LogP-0.93
Rot. Bonds8

About (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate

(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate (PubChem CID 7096902) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate
PubChem CID7096902
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Name(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H]([NH3+])C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1
InChIInChI=1S/C18H33N3O4/c1-10(2)14(19)17(23)20-9-12-5-7-13(8-6-12)16(22)21-15(11(3)4)18(24)25/h10-15H,5-9,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14-,15-/m1/s1
InChIKeyTUWPUOCSWFVTOY-NEXFUWMNSA-N
XLogP-0.93
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate
CID 7095732
[(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-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
(2R)-2-[[4-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
CID 7095055
[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
CID 44666354
(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994215
[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 44666356
(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
CID 7094199
[(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
CID 44665024
(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40742726
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 4838018

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate?
The IUPAC name of (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate (CID 7096902) is (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate is CC(C)[C@@H]([NH3+])C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1.
What is the InChIKey of (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate?
The InChIKey is TUWPUOCSWFVTOY-NEXFUWMNSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-10(2)14(19)17(23)20-9-12-5-7-13(8-6-12)16(22)21-15(11(3)4)18(24)25/h10-15H,5-9,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t12?,13?,14-,15-/m1/s1.
What are the key properties of (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate?
(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate has a molecular weight of 355.48 g/mol, XLogP of -0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7096902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).