(2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid

C18H33N3O4 — CID 7096903

IUPAC(2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](N)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
LogP1.12
Rot. Bonds8

About (2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid (PubChem CID 7096903) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
PubChem CID7096903
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Name(2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](N)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
XLogP1.12
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid (CID 7096903) is (2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](N)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-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
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-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 355.48 g/mol, XLogP of 1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 7096903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).